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NCID-ZINC01591499

 MMsINC code: MMs02246187
Type: Neutral
Formula: C8H14O2
SMILES:   OC1(CCCC1)CC(=O)C
InChI:   InChI=1/C8H14O2/c1-7(9)6-8(10)4-2-3-5-8/h10H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -0.56455  SlogP: 1.2706  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151375  Sterimol/B1: 2.7047  Sterimol/B2: 3.39859  Sterimol/B3: 3.45118
  Sterimol/B4: 3.84845  Sterimol/L: 10.5972 
 
 Surface and Volume Properties
  Accessible surface: 334.993  Positive charged surface: 240.924  Negative charged surface: 94.0686  Volume: 150.125
  Hydrophobic surface: 281.471  Hydrophilic surface: 53.522
 
 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.