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NCID-ZINC05542237

 MMsINC code: MMs02472491
Type: Neutral
Formula: C40H63NO6
SMILES:   Oc1c(cc(cc1C(C)(C)C)C(NC(C(OCCCC)=O)c1cc(C(C)(C)C)c(O)c(c1)C
(C)(C)C)C(OCCCC)=O)C(C)(C)C
InChI:   InChI=1/C40H63NO6/c1-15-17-19-46-35(44)31(25-21-27(37(3,4)5)33(42)28(22-25)38(6,7)8)41-32(36(45)47-20-18-16-2)26-23-29(39(9,10)11)34(43)30(24-26)40(12,13)14/h21-24,31-32,41-43H,15-20H2,1-14H3/t31-,32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=239.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 653.945 g/mol  logS: -11.8986  SlogP: 9.5374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300107  Sterimol/B1: 2.26786  Sterimol/B2: 4.48674  Sterimol/B3: 6.97006
  Sterimol/B4: 14.1223  Sterimol/L: 16.846 
 
 Surface and Volume Properties
  Accessible surface: 1087.91  Positive charged surface: 778.496  Negative charged surface: 309.415  Volume: 697.125
  Hydrophobic surface: 777.854  Hydrophilic surface: 310.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.