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NCID-ZINC01758775

 MMsINC code: MMs02366138
Type: Neutral
Formula: C6H10O
SMILES:   O=CC1CCCC1
InChI:   InChI=1/C6H10O/c7-5-6-3-1-2-4-6/h5-6H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.145 g/mol  logS: -0.96239  SlogP: 1.3755  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.264127  Sterimol/B1: 2.8352  Sterimol/B2: 2.87204  Sterimol/B3: 2.91173
  Sterimol/B4: 4.18834  Sterimol/L: 8.54988 
 
 Surface and Volume Properties
  Accessible surface: 277.767  Positive charged surface: 200.481  Negative charged surface: 77.2856  Volume: 110
  Hydrophobic surface: 219.517  Hydrophilic surface: 58.25
 
 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.