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ASINEX-ZINC04786607

 MMsINC code: MMs00370936
Type: Neutral
Formula: C13H14ClNO2
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)CNC
InChI:   InChI=1/C13H14ClNO2/c1-15-8-10-4-6-12(17-10)9-3-5-13(16-2)11(14)7-9/h3-7,15H,8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.713 g/mol  logS: -4.0568  SlogP: 3.5944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213022  Sterimol/B1: 2.36188  Sterimol/B2: 2.45601  Sterimol/B3: 3.23599
  Sterimol/B4: 6.07647  Sterimol/L: 16.0265 
 
 Surface and Volume Properties
  Accessible surface: 488.585  Positive charged surface: 322.924  Negative charged surface: 165.662  Volume: 238.125
  Hydrophobic surface: 447.969  Hydrophilic surface: 40.616
 
 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


MMs00370937
ASINEX-ZINC04786607