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PUBCHEM-ZINC02993795

 MMsINC code: MMs02976799
Type: Ionized
Formula: C17H13BrNO3-
SMILES:   Brc1ccc(cc1)C(=O)CC(Nc1ccc(cc1)C(=O)[O-])=C
InChI:   InChI=1/C17H14BrNO3/c1-11(10-16(20)12-2-6-14(18)7-3-12)19-15-8-4-13(5-9-15)17(21)22/h2-9,19H,1,10H2,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.199 g/mol  logS: -5.04453  SlogP: 3.0112  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151084  Sterimol/B1: 2.097  Sterimol/B2: 2.84273  Sterimol/B3: 4.45837
  Sterimol/B4: 10.2608  Sterimol/L: 13.5607 
 
 Surface and Volume Properties
  Accessible surface: 542.813  Positive charged surface: 223.636  Negative charged surface: 319.177  Volume: 302
  Hydrophobic surface: 373.65  Hydrophilic surface: 169.163
 
 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:


MMs02976798
PUBCHEM-ZINC02993795