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ACROSORGANICS-ZINC04283847

 MMsINC code: MMs00017933
Type: Neutral
Formula: C7H13NO
SMILES:   O=C1N(CCCCC1)C
InChI:   InChI=1/C7H13NO/c1-8-6-4-2-3-5-7(8)9/h2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.29319  SlogP: 1.0188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21732  Sterimol/B1: 2.69732  Sterimol/B2: 3.40636  Sterimol/B3: 3.98369
  Sterimol/B4: 4.1309  Sterimol/L: 8.84964 
 
 Surface and Volume Properties
  Accessible surface: 311.223  Positive charged surface: 246.833  Negative charged surface: 64.3905  Volume: 137.5
  Hydrophobic surface: 273.988  Hydrophilic surface: 37.235
 
 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.