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NCID-ZINC05004509

 MMsINC code: MMs02426733
Type: Neutral
Formula: C31H48O5
SMILES:   O(C(=O)C)C1CC2CCC3C4CCC(/C(/OC)=C\C=C\C(OC(C)(C)C)=O)C4(CCC3
C2(CC1)C)C
InChI:   InChI=1/C31H48O5/c1-20(32)35-22-15-17-30(5)21(19-22)11-12-23-24-13-14-26(31(24,6)18-16-25(23)30)27(34-7)9-8-10-28(33)36-29(2,3)4/h8-10,21-26H,11-19H2,1-7H3/b10-8+,27-9-/t21-,22-,23+,24-,25+,26-,30-,31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.72 g/mol  logS: -8.97116  SlogP: 7.0052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701345  Sterimol/B1: 2.20719  Sterimol/B2: 3.75299  Sterimol/B3: 5.29433
  Sterimol/B4: 10.7567  Sterimol/L: 22.4098 
 
 Surface and Volume Properties
  Accessible surface: 824.976  Positive charged surface: 580.707  Negative charged surface: 244.268  Volume: 516.25
  Hydrophobic surface: 673.836  Hydrophilic surface: 151.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.