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PUBCHEM-ZINC06761007

 MMsINC code: MMs03854285
Type: Neutral
Formula: C7H11NO2
SMILES:   OC(=O)C1=CC(N)CCC1
InChI:   InChI=1/C7H11NO2/c8-6-3-1-2-5(4-6)7(9)10/h4,6H,1-3,8H2,(H,9,10)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-4.65087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.17 g/mol  logS: -0.22745  SlogP: 0.5086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127761  Sterimol/B1: 2.50948  Sterimol/B2: 2.5995  Sterimol/B3: 3.1406
  Sterimol/B4: 5.53473  Sterimol/L: 9.92157 
 
 Surface and Volume Properties
  Accessible surface: 320.093  Positive charged surface: 227.198  Negative charged surface: 92.895  Volume: 138.5
  Hydrophobic surface: 154.889  Hydrophilic surface: 165.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.