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NCID-ZINC01672909

 MMsINC code: MMs02308951
Type: Neutral
Formula: C6H10O2
SMILES:   OC(=O)\C=C(\CC)/C
InChI:   InChI=1/C6H10O2/c1-3-5(2)4-6(7)8/h4H,3H2,1-2H3,(H,7,8)/b5-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -1.25863  SlogP: 1.4273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150812  Sterimol/B1: 2.15039  Sterimol/B2: 2.50643  Sterimol/B3: 3.32268
  Sterimol/B4: 5.7127  Sterimol/L: 9.22634 
 
 Surface and Volume Properties
  Accessible surface: 294.902  Positive charged surface: 189.464  Negative charged surface: 105.438  Volume: 120.125
  Hydrophobic surface: 186.462  Hydrophilic surface: 108.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.