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NCID-ZINC01701823

 MMsINC code: MMs02331273
Type: Neutral
Formula: C6H10O
SMILES:   O=C(\C(=C/C)\C)C
InChI:   InChI=1/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3/b5-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.145 g/mol  logS: -0.77283  SlogP: 1.5416  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.083926  Sterimol/B1: 2.3749  Sterimol/B2: 2.51334  Sterimol/B3: 3.09292
  Sterimol/B4: 4.52336  Sterimol/L: 8.78167 
 
 Surface and Volume Properties
  Accessible surface: 283.968  Positive charged surface: 178.443  Negative charged surface: 105.525  Volume: 114.125
  Hydrophobic surface: 239.716  Hydrophilic surface: 44.252
 
 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.