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SIAL-ZINC04831263

 MMsINC code: MMs03926464
Type: Neutral
Formula: C11H18O3
SMILES:   OC1C2C(CCC(=O)C2C)C(O)CC1
InChI:   InChI=1/C11H18O3/c1-6-8(12)3-2-7-9(13)4-5-10(14)11(6)7/h6-7,9-11,13-14H,2-5H2,1H3/t6-,7-,9+,10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.262 g/mol  logS: -0.53807  SlogP: 0.7334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187117  Sterimol/B1: 2.39488  Sterimol/B2: 2.67759  Sterimol/B3: 3.65518
  Sterimol/B4: 6.23443  Sterimol/L: 10.4303 
 
 Surface and Volume Properties
  Accessible surface: 378.01  Positive charged surface: 281.904  Negative charged surface: 96.1065  Volume: 195.125
  Hydrophobic surface: 247.28  Hydrophilic surface: 130.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.