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PUBCHEM-ZINC05533799

 MMsINC code: MMs03300703
Type: Neutral
Formula: C23H32O3
SMILES:   O(C(=O)C)c1cc(CC2(C3CCC=C(C)C3(CCC2C)C)C)c(O)cc1
InChI:   InChI=1/C23H32O3/c1-15-7-6-8-21-22(15,4)12-11-16(2)23(21,5)14-18-13-19(26-17(3)24)9-10-20(18)25/h7,9-10,13,16,21,25H,6,8,11-12,14H2,1-5H3/t16-,21-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.506 g/mol  logS: -7.19678  SlogP: 5.65877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101924  Sterimol/B1: 2.17135  Sterimol/B2: 3.08073  Sterimol/B3: 5.16339
  Sterimol/B4: 6.92381  Sterimol/L: 16.4603 
 
 Surface and Volume Properties
  Accessible surface: 592.071  Positive charged surface: 384.66  Negative charged surface: 207.411  Volume: 369.5
  Hydrophobic surface: 456.353  Hydrophilic surface: 135.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.