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ASINEX-ZINC04942959

 MMsINC code: MMs00407411
Type: Ionized
Formula: C15H19ClNO3+
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)C[NH2+]CCOC
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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.774 g/mol  logS: -4.17505  SlogP: 2.5848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327857  Sterimol/B1: 2.00927  Sterimol/B2: 2.5885  Sterimol/B3: 3.71742
  Sterimol/B4: 9.28163  Sterimol/L: 15.0428 
 
 Surface and Volume Properties
  Accessible surface: 569.38  Positive charged surface: 408.922  Negative charged surface: 160.458  Volume: 288.875
  Hydrophobic surface: 529.087  Hydrophilic surface: 40.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00407410
ASINEX-ZINC04942959