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AURORAFEINCHEMIE-ZINC00173674

 MMsINC code: MMs00446122
Type: Neutral
Formula: C12H11NO2
SMILES:   OC1=CC(=O)N2CCCc3c2c1ccc3
InChI:   InChI=1/C12H11NO2/c14-10-7-11(15)13-6-2-4-8-3-1-5-9(10)12(8)13/h1,3,5,7,14H,2,4,6H2

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Potential Energy
Epot(MMFF94)=32.6465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.225 g/mol  logS: -2.16892  SlogP: 1.87827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049416  Sterimol/B1: 2.54055  Sterimol/B2: 2.73919  Sterimol/B3: 3.03939
  Sterimol/B4: 7.907  Sterimol/L: 10.7504 
 
 Surface and Volume Properties
  Accessible surface: 376.644  Positive charged surface: 240.77  Negative charged surface: 135.874  Volume: 188.125
  Hydrophobic surface: 293.164  Hydrophilic surface: 83.48
 
 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.