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ASINEX-ZINC04942946

 MMsINC code: MMs00407384
Type: Neutral
Formula: C14H16ClNO2
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)CNCC
InChI:   InChI=1/C14H16ClNO2/c1-3-16-9-11-5-7-13(18-11)10-4-6-14(17-2)12(15)8-10/h4-8,16H,3,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.74 g/mol  logS: -4.38401  SlogP: 3.9845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346651  Sterimol/B1: 2.22252  Sterimol/B2: 2.51903  Sterimol/B3: 4.31686
  Sterimol/B4: 5.98009  Sterimol/L: 16.9087 
 
 Surface and Volume Properties
  Accessible surface: 527.305  Positive charged surface: 335.765  Negative charged surface: 191.54  Volume: 254.875
  Hydrophobic surface: 469.246  Hydrophilic surface: 58.059
 
 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


MMs00407385
ASINEX-ZINC04942946