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IBS-ZINC02090356

 MMsINC code: MMs01782065
Type: Neutral
Formula: C21H32O4
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(CC(=O)CC1)C(O)C3)C
InChI:   InChI=1/C21H32O4/c1-12(22)25-19-5-4-15-14-11-18(24)17-10-13(23)6-8-20(17,2)16(14)7-9-21(15,19)3/h14-19,24H,4-11H2,1-3H3/t14-,15+,16-,17+,18+,19-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.483 g/mol  logS: -3.50657  SlogP: 3.5007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128237  Sterimol/B1: 2.92268  Sterimol/B2: 4.30465  Sterimol/B3: 4.30759
  Sterimol/B4: 4.97442  Sterimol/L: 17.1378 
 
 Surface and Volume Properties
  Accessible surface: 558.983  Positive charged surface: 395.641  Negative charged surface: 163.342  Volume: 345
  Hydrophobic surface: 419.789  Hydrophilic surface: 139.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.