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KEYORGANICS-ZINC04104976

 MMsINC code: MMs02122716
Type: Ionized
Formula: C14H8BrClNO3-
SMILES:   Brc1cc(ccc1)C(=O)Nc1cc(Cl)ccc1C(=O)[O-]
InChI:   InChI=1/C14H9BrClNO3/c15-9-3-1-2-8(6-9)13(18)17-12-7-10(16)4-5-11(12)14(19)20/h1-7H,(H,17,18)(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.579 g/mol  logS: -5.4094  SlogP: 2.7183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02002  Sterimol/B1: 2.097  Sterimol/B2: 3.74505  Sterimol/B3: 3.96786
  Sterimol/B4: 6.15879  Sterimol/L: 14.344 
 
 Surface and Volume Properties
  Accessible surface: 503.97  Positive charged surface: 163.697  Negative charged surface: 340.272  Volume: 266.125
  Hydrophobic surface: 400.662  Hydrophilic surface: 103.308
 
 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:


MMs02122715
KEYORGANICS-ZINC04104976