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PUBCHEM-ZINC05187244

 MMsINC code: MMs03221567
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)=36.7601 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: 0.113227  Sterimol/B1: 2.5924  Sterimol/B2: 2.82086  Sterimol/B3: 3.4505
  Sterimol/B4: 3.50577  Sterimol/L: 11.3813 
 
 Surface and Volume Properties
  Accessible surface: 328.858  Positive charged surface: 206.646  Negative charged surface: 122.213  Volume: 139.625
  Hydrophobic surface: 202.075  Hydrophilic surface: 126.783
 
 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.