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PUBCHEM-ZINC02034140

 MMsINC code: MMs02860472
Type: Neutral
Formula: C7H13NO
SMILES:   O=C1NCC(CCC1)C
InChI:   InChI=1/C7H13NO/c1-6-3-2-4-7(9)8-5-6/h6H,2-5H2,1H3,(H,8,9)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.94169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.60095  SlogP: 0.9226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200154  Sterimol/B1: 2.81174  Sterimol/B2: 3.03613  Sterimol/B3: 3.78955
  Sterimol/B4: 3.92937  Sterimol/L: 9.10702 
 
 Surface and Volume Properties
  Accessible surface: 306.848  Positive charged surface: 224.776  Negative charged surface: 82.0724  Volume: 136.625
  Hydrophobic surface: 213.178  Hydrophilic surface: 93.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.