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ASINEX-ZINC00136307

 MMsINC code: MMs00081118
Type: Neutral
Formula: C11H16O4
SMILES:   OC(=O)C12CC(CCC1)(CCC2)C(O)=O
InChI:   InChI=1/C11H16O4/c12-8(13)10-3-1-4-11(7-10,9(14)15)6-2-5-10/h1-7H2,(H,12,13)(H,14,15)/t10-,11+

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Potential Energy
Epot(MMFF94)=35.3166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.245 g/mol  logS: -1.18127  SlogP: 1.8863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.398408  Sterimol/B1: 2.35951  Sterimol/B2: 2.52341  Sterimol/B3: 5.38247
  Sterimol/B4: 5.52048  Sterimol/L: 11.502 
 
 Surface and Volume Properties
  Accessible surface: 378.128  Positive charged surface: 263.86  Negative charged surface: 114.268  Volume: 195.75
  Hydrophobic surface: 215.277  Hydrophilic surface: 162.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00081119
ASINEX-ZINC00136307