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PUBCHEM-ZINC05963484

 MMsINC code: MMs03463871
Type: Neutral
Formula: C12H20O3
SMILES:   OC1CCC(CC(O)=O)C1C\C=C\CC
InChI:   InChI=1/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3+/t9-,10+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.289 g/mol  logS: -1.82147  SlogP: 2.2045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890422  Sterimol/B1: 2.52922  Sterimol/B2: 4.06723  Sterimol/B3: 4.1468
  Sterimol/B4: 4.51094  Sterimol/L: 13.9216 
 
 Surface and Volume Properties
  Accessible surface: 436.984  Positive charged surface: 317.693  Negative charged surface: 119.291  Volume: 222.375
  Hydrophobic surface: 274.6  Hydrophilic surface: 162.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03463872
PUBCHEM-ZINC05963484