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NCID-ZINC01868566

 MMsINC code: MMs02375647
Type: Neutral
Formula: C10H16O2
SMILES:   O=C1CCCCC(=O)CCCC1
InChI:   InChI=1/C10H16O2/c11-9-5-1-2-6-10(12)8-4-3-7-9/h1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -0.73684  SlogP: 2.259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251981  Sterimol/B1: 2.73375  Sterimol/B2: 3.55115  Sterimol/B3: 3.70078
  Sterimol/B4: 5.01259  Sterimol/L: 9.068 
 
 Surface and Volume Properties
  Accessible surface: 349.363  Positive charged surface: 224.198  Negative charged surface: 125.165  Volume: 179.625
  Hydrophobic surface: 278.034  Hydrophilic surface: 71.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.