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PUBCHEM-ZINC06363495

 MMsINC code: MMs03687685
Type: Neutral
Formula: C23H32O5
SMILES:   O1C2(CCC3C4C(C5(C(=CC(=O)CC5)CC4)C)C(O)CC23C)C1COC(=O)C
InChI:   InChI=1/C23H32O5/c1-13(24)27-12-19-23(28-19)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-20,26H,4-9,11-12H2,1-3H3/t16-,17+,18+,19+,20+,21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.504 g/mol  logS: -3.71551  SlogP: 3.1898  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110745  Sterimol/B1: 3.18583  Sterimol/B2: 3.7805  Sterimol/B3: 4.54703
  Sterimol/B4: 7.46318  Sterimol/L: 16.2241 
 
 Surface and Volume Properties
  Accessible surface: 604.542  Positive charged surface: 395.825  Negative charged surface: 208.717  Volume: 377.125
  Hydrophobic surface: 426.903  Hydrophilic surface: 177.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.