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NCID-ZINC05721757

 MMsINC code: MMs02488858
Type: Neutral
Formula: C6H12O2
SMILES:   O(\C=C/CCCO)C
InChI:   InChI=1/C6H12O2/c1-8-6-4-2-3-5-7/h4,6-7H,2-3,5H2,1H3/b6-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: 0.23488  SlogP: 0.919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682044  Sterimol/B1: 2.54925  Sterimol/B2: 2.74729  Sterimol/B3: 3.17467
  Sterimol/B4: 4.71787  Sterimol/L: 11.529 
 
 Surface and Volume Properties
  Accessible surface: 334.931  Positive charged surface: 271.253  Negative charged surface: 63.6771  Volume: 129.125
  Hydrophobic surface: 266.721  Hydrophilic surface: 68.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.