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NCID-ZINC05062940

 MMsINC code: MMs02434698
Type: Neutral
Formula: C31H48O4
SMILES:   O(C(=O)C)C1CC2CCC3(C(CC=C4C5CC(CCC5(CCC34C)C(OC)=O)(C)C)C2(C
C1)C)C
InChI:   InChI=1/C31H48O4/c1-20(32)35-22-11-12-28(4)21(18-22)10-13-30(6)25(28)9-8-23-24-19-27(2,3)14-16-31(24,26(33)34-7)17-15-29(23,30)5/h8,21-22,24-25H,9-19H2,1-7H3/t21-,22+,24-,25-,28+,29+,30-,31+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=269.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.721 g/mol  logS: -9.24861  SlogP: 7.2567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129873  Sterimol/B1: 3.7179  Sterimol/B2: 4.19597  Sterimol/B3: 4.42697
  Sterimol/B4: 7.12889  Sterimol/L: 17.9762 
 
 Surface and Volume Properties
  Accessible surface: 711.284  Positive charged surface: 523.857  Negative charged surface: 187.426  Volume: 494.5
  Hydrophobic surface: 593.19  Hydrophilic surface: 118.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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: no related molecules available.