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NCID-ZINC05386646

 MMsINC code: MMs02457784
Type: Neutral
Formula: C9H10O4
SMILES:   O1CC(C(=O)C=C(C)C)=C(O)C1=O
InChI:   InChI=1/C9H10O4/c1-5(2)3-7(10)6-4-13-9(12)8(6)11/h3,11H,4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.175 g/mol  logS: -1.82542  SlogP: 0.8906  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0294925  Sterimol/B1: 2.28428  Sterimol/B2: 2.33274  Sterimol/B3: 2.74837
  Sterimol/B4: 5.06771  Sterimol/L: 12.5496 
 
 Surface and Volume Properties
  Accessible surface: 368.375  Positive charged surface: 227.026  Negative charged surface: 141.349  Volume: 167
  Hydrophobic surface: 213.85  Hydrophilic surface: 154.525
 
 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.