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NCID-ZINC04897062

 MMsINC code: MMs02414090
Type: Neutral
Formula: C26H38O4
SMILES:   O=C1CCC2(C(CCC3=C2CCC2(C)C3(CCC2C(=O)COC(=O)C)C)C1(C)C)C
InChI:   InChI=1/C26H38O4/c1-16(27)30-15-20(28)19-10-14-25(5)18-7-8-21-23(2,3)22(29)11-12-24(21,4)17(18)9-13-26(19,25)6/h19,21H,7-15H2,1-6H3/t19-,21-,24+,25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.586 g/mol  logS: -5.89111  SlogP: 5.437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10239  Sterimol/B1: 2.99385  Sterimol/B2: 3.4713  Sterimol/B3: 5.82933
  Sterimol/B4: 6.04925  Sterimol/L: 18.8935 
 
 Surface and Volume Properties
  Accessible surface: 649.998  Positive charged surface: 439.329  Negative charged surface: 210.67  Volume: 420.25
  Hydrophobic surface: 486.68  Hydrophilic surface: 163.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.