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NCID-ZINC01685701

 MMsINC code: MMs02318849
Type: Neutral
Formula: C6H10O2
SMILES:   O(C(=O)\C(=C/C)\C)C
InChI:   InChI=1/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.84229  SlogP: 1.1256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630403  Sterimol/B1: 1.969  Sterimol/B2: 2.3748  Sterimol/B3: 2.51328
  Sterimol/B4: 5.61148  Sterimol/L: 9.74194 
 
 Surface and Volume Properties
  Accessible surface: 308.757  Positive charged surface: 226.112  Negative charged surface: 82.6447  Volume: 122.625
  Hydrophobic surface: 264.266  Hydrophilic surface: 44.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.