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ASINEX-ZINC02484935

 MMsINC code: MMs00272980
Type: Neutral
Formula: C16H14ClNO3
SMILES:   Clc1ccc(OCCCN2c3c(OC2=O)cccc3)cc1
InChI:   InChI=1/C16H14ClNO3/c17-12-6-8-13(9-7-12)20-11-3-10-18-14-4-1-2-5-15(14)21-16(18)19/h1-2,4-9H,3,10-11H2

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Potential Energy
Epot(MMFF94)=58.5552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.745 g/mol  logS: -4.83715  SlogP: 4.1279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596473  Sterimol/B1: 2.51536  Sterimol/B2: 3.1852  Sterimol/B3: 4.40002
  Sterimol/B4: 7.0268  Sterimol/L: 17.9071 
 
 Surface and Volume Properties
  Accessible surface: 540.36  Positive charged surface: 276.825  Negative charged surface: 263.535  Volume: 275.25
  Hydrophobic surface: 469.222  Hydrophilic surface: 71.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.