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ASINEX-ZINC04942959

 MMsINC code: MMs00407410
Type: Neutral
Formula: C15H18ClNO3
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)CNCCOC
InChI:   InChI=1/C15H18ClNO3/c1-18-8-7-17-10-12-4-6-14(20-12)11-3-5-15(19-2)13(16)9-11/h3-6,9,17H,7-8,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.766 g/mol  logS: -4.19944  SlogP: 3.611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522891  Sterimol/B1: 2.44734  Sterimol/B2: 2.82887  Sterimol/B3: 4.72944
  Sterimol/B4: 7.59408  Sterimol/L: 16.9589 
 
 Surface and Volume Properties
  Accessible surface: 579.693  Positive charged surface: 405.598  Negative charged surface: 174.095  Volume: 280.125
  Hydrophobic surface: 541.776  Hydrophilic surface: 37.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00407411
ASINEX-ZINC04942959