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ASINEX-ZINC04942940

 MMsINC code: MMs00407373
Type: Ionized
Formula: C16H21ClNO3+
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)C[NH2+]C(CC)CO
InChI:   InChI=1/C16H20ClNO3/c1-3-12(10-19)18-9-13-5-7-15(21-13)11-4-6-16(20-2)14(17)8-11/h4-8,12,18-19H,3,9-10H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.801 g/mol  logS: -4.35885  SlogP: 2.7093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382059  Sterimol/B1: 2.69846  Sterimol/B2: 3.7304  Sterimol/B3: 4.34867
  Sterimol/B4: 6.34543  Sterimol/L: 17.3319 
 
 Surface and Volume Properties
  Accessible surface: 586.846  Positive charged surface: 388.878  Negative charged surface: 197.967  Volume: 300.75
  Hydrophobic surface: 499.052  Hydrophilic surface: 87.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00407372
ASINEX-ZINC04942940