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NCID-ZINC05731962

MMsINC code: MMs02491237

Type: Neutral
Formula: C31H50O4
SMILES:   OC1CC2=C(CCC3C(C)(C)C(O)CCC23C)C2(CCC(C(CCC(C(C(O)=O)C)=C)C)
C12C)C
InChI:   InChI=1/C31H50O4/c1-18(20(3)27(34)35)9-10-19(2)21-13-16-30(7)22-11-12-24-28(4,5)25(32)14-15-29(24,6)23(22)17-26(33)31(21,30)8/h19-21,24-26,32-33H,1,9-17H2,2-8H3,(H,34,35)/t19-,20-,21-,24-,25-,26+,29+,30-,31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=221.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.737 g/mol  logS: -6.86506  SlogP: 6.7606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749081  Sterimol/B1: 2.96097  Sterimol/B2: 3.85709  Sterimol/B3: 4.22624
  Sterimol/B4: 6.34037  Sterimol/L: 20.0038 
 
 Surface and Volume Properties
  Accessible surface: 734.207  Positive charged surface: 515.765  Negative charged surface: 218.442  Volume: 506.25
  Hydrophobic surface: 452.896  Hydrophilic surface: 281.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs02491238
NCID-ZINC05731962