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FDA-ZINC02010790

 MMsINC code: MMs01725742
Type: Ionized
Formula: C13H13ClNO2-
SMILES:   Clc1cc(ccc1N1CC=CC1)C(C(=O)[O-])C
InChI:   InChI=1/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)/p-1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.705 g/mol  logS: -3.19433  SlogP: 1.5696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648634  Sterimol/B1: 2.34795  Sterimol/B2: 3.97867  Sterimol/B3: 4.71843
  Sterimol/B4: 5.3547  Sterimol/L: 13.5488 
 
 Surface and Volume Properties
  Accessible surface: 454.376  Positive charged surface: 244.562  Negative charged surface: 209.813  Volume: 234.375
  Hydrophobic surface: 303.111  Hydrophilic surface: 151.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  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:


MMs01725741
FDA-ZINC02010790