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PUBCHEM-ZINC05943599

 MMsINC code: MMs03455070
Type: Neutral
Formula: C13H16ClNO2
SMILES:   Clc1cc(cc(\C=N\O)c1O)C1CCCCC1
InChI:   InChI=1/C13H16ClNO2/c14-12-7-10(9-4-2-1-3-5-9)6-11(8-15-17)13(12)16/h6-9,16-17H,1-5H2/b15-8+

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Potential Energy
Epot(MMFF94)=63.4816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.729 g/mol  logS: -4.52653  SlogP: 3.9014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089133  Sterimol/B1: 2.98709  Sterimol/B2: 3.61369  Sterimol/B3: 3.64901
  Sterimol/B4: 6.49682  Sterimol/L: 14.802 
 
 Surface and Volume Properties
  Accessible surface: 468.975  Positive charged surface: 302.664  Negative charged surface: 166.312  Volume: 238.375
  Hydrophobic surface: 343.934  Hydrophilic surface: 125.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.