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PUBCHEM-ZINC02019090

 MMsINC code: MMs02854741
Type: Ionized
Formula: C14H18ClN2O2+
SMILES:   Clc1cc2OC(=O)N(c2cc1)CC[NH+]1CCCCC1
InChI:   InChI=1/C14H17ClN2O2/c15-11-4-5-12-13(10-11)19-14(18)17(12)9-8-16-6-2-1-3-7-16/h4-5,10H,1-3,6-9H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.763 g/mol  logS: -3.41831  SlogP: 1.7276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588695  Sterimol/B1: 2.54614  Sterimol/B2: 3.08835  Sterimol/B3: 3.57271
  Sterimol/B4: 6.58099  Sterimol/L: 16.1674 
 
 Surface and Volume Properties
  Accessible surface: 501.554  Positive charged surface: 316.247  Negative charged surface: 185.307  Volume: 263.25
  Hydrophobic surface: 414.887  Hydrophilic surface: 86.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02854740
PUBCHEM-ZINC02019090