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PUBCHEM-ZINC05430774

 MMsINC code: MMs03267778
Type: Neutral
Formula: C9H12O3
SMILES:   O1CC(=O)C(CC=C(C)C)=C1O
InChI:   InChI=1/C9H12O3/c1-6(2)3-4-7-8(10)5-12-9(7)11/h3,11H,4-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -2.00289  SlogP: 1.7116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179232  Sterimol/B1: 2.46224  Sterimol/B2: 3.16757  Sterimol/B3: 4.58141
  Sterimol/B4: 4.79502  Sterimol/L: 10.4375 
 
 Surface and Volume Properties
  Accessible surface: 369.61  Positive charged surface: 257.521  Negative charged surface: 112.089  Volume: 166.875
  Hydrophobic surface: 261.198  Hydrophilic surface: 108.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.