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ASINEX-ZINC04942947

 MMsINC code: MMs00407386
Type: Neutral
Formula: C15H18ClNO2
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)CNCCC
InChI:   InChI=1/C15H18ClNO2/c1-3-8-17-10-12-5-7-14(19-12)11-4-6-15(18-2)13(16)9-11/h4-7,9,17H,3,8,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.767 g/mol  logS: -4.58578  SlogP: 4.3746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299809  Sterimol/B1: 2.74733  Sterimol/B2: 2.78885  Sterimol/B3: 3.8293
  Sterimol/B4: 6.06437  Sterimol/L: 17.8528 
 
 Surface and Volume Properties
  Accessible surface: 554.791  Positive charged surface: 358.859  Negative charged surface: 195.932  Volume: 273.75
  Hydrophobic surface: 495.326  Hydrophilic surface: 59.465
 
 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


MMs00407387
ASINEX-ZINC04942947