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ASINEX-ZINC00576238

 MMsINC code: MMs00140190
Type: Neutral
Formula: C14H12ClNO2
SMILES:   Clc1ccc(NCc2cc3OCOc3cc2)cc1
InChI:   InChI=1/C14H12ClNO2/c15-11-2-4-12(5-3-11)16-8-10-1-6-13-14(7-10)18-9-17-13/h1-7,16H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.708 g/mol  logS: -3.63863  SlogP: 3.9472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742462  Sterimol/B1: 2.30093  Sterimol/B2: 3.22423  Sterimol/B3: 3.90453
  Sterimol/B4: 4.50388  Sterimol/L: 16.7021 
 
 Surface and Volume Properties
  Accessible surface: 486.762  Positive charged surface: 267.806  Negative charged surface: 218.955  Volume: 239.25
  Hydrophobic surface: 412.199  Hydrophilic surface: 74.563
 
 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.