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PUBCHEM-ZINC06186518

 MMsINC code: MMs03587622
Type: Neutral
Formula: C21H32O4
SMILES:   OC1C2C(C3CCC(C(=O)C)C3(C1)C)C(=O)CC1CC(O)CCC12C
InChI:   InChI=1/C21H32O4/c1-11(22)14-4-5-15-18-16(24)9-12-8-13(23)6-7-20(12,2)19(18)17(25)10-21(14,15)3/h12-15,17-19,23,25H,4-10H2,1-3H3/t12-,13+,14-,15+,17+,18+,19-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.483 g/mol  logS: -2.78192  SlogP: 2.745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115737  Sterimol/B1: 2.9411  Sterimol/B2: 3.40612  Sterimol/B3: 3.9091
  Sterimol/B4: 6.68836  Sterimol/L: 15.2787 
 
 Surface and Volume Properties
  Accessible surface: 533.365  Positive charged surface: 380.119  Negative charged surface: 153.246  Volume: 342.25
  Hydrophobic surface: 374.436  Hydrophilic surface: 158.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.