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ENAMINE-ZINC03269239

 MMsINC code: MMs01341462
Type: Ionized
Formula: C14H16ClN2O2-
SMILES:   Clc1ccc(NNC2=CC(CCC2)C)cc1C(=O)[O-]
InChI:   InChI=1/C14H17ClN2O2/c1-9-3-2-4-10(7-9)16-17-11-5-6-13(15)12(8-11)14(18)19/h5-9,16-17H,2-4H2,1H3,(H,18,19)/p-1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.747 g/mol  logS: -3.37746  SlogP: 2.3239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113783  Sterimol/B1: 2.23791  Sterimol/B2: 3.63402  Sterimol/B3: 4.09159
  Sterimol/B4: 6.51424  Sterimol/L: 15.0303 
 
 Surface and Volume Properties
  Accessible surface: 513.286  Positive charged surface: 286.699  Negative charged surface: 226.587  Volume: 261.625
  Hydrophobic surface: 367.685  Hydrophilic surface: 145.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01341461
ENAMINE-ZINC03269239