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NCID-ZINC01623819

 MMsINC code: MMs02271073
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)=13.471 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: 0.0626601  Sterimol/B1: 2.51115  Sterimol/B2: 2.7041  Sterimol/B3: 3.4456
  Sterimol/B4: 3.47377  Sterimol/L: 12.6076 
 
 Surface and Volume Properties
  Accessible surface: 338.281  Positive charged surface: 268.212  Negative charged surface: 70.0692  Volume: 130.75
  Hydrophobic surface: 260.914  Hydrophilic surface: 77.367
 
 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.