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PUBCHEM-ZINC04898519

 MMsINC code: MMs03182421
Type: Ionized
Formula: C21H15ClNO3-
SMILES:   Clc1ccccc1CNC(=O)c1ccccc1-c1ccccc1C(=O)[O-]
InChI:   InChI=1/C21H16ClNO3/c22-19-12-6-1-7-14(19)13-23-20(24)17-10-4-2-8-15(17)16-9-3-5-11-18(16)21(25)26/h1-12H,13H2,(H,23,24)(H,25,26)/p-1

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Potential Energy
Epot(MMFF94)=61.3271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.808 g/mol  logS: -6.68943  SlogP: 3.5669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177089  Sterimol/B1: 2.84071  Sterimol/B2: 5.00323  Sterimol/B3: 6.22223
  Sterimol/B4: 6.40206  Sterimol/L: 14.2059 
 
 Surface and Volume Properties
  Accessible surface: 585.848  Positive charged surface: 280.233  Negative charged surface: 305.058  Volume: 336.125
  Hydrophobic surface: 506.911  Hydrophilic surface: 78.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs03182420
PUBCHEM-ZINC04898519