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PUBCHEM-ZINC05187234

 MMsINC code: MMs03221562
Type: Neutral
Formula: C7H12O2
SMILES:   OC(C=C)C(O)\C=C\C
InChI:   InChI=1/C7H12O2/c1-3-5-7(9)6(8)4-2/h3-9H,2H2,1H3/b5-3+/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -0.50832  SlogP: 0.4703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871138  Sterimol/B1: 2.79237  Sterimol/B2: 2.92815  Sterimol/B3: 2.97348
  Sterimol/B4: 4.31432  Sterimol/L: 11.4175 
 
 Surface and Volume Properties
  Accessible surface: 334.381  Positive charged surface: 209.5  Negative charged surface: 124.881  Volume: 139.5
  Hydrophobic surface: 191.386  Hydrophilic surface: 142.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.