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CHEMDIV-ZINC06746571

 MMsINC code: MMs01009399
Type: Ionized
Formula: C12H12BrN2O3-
SMILES:   Brc1ccc(NC(=O)N2CCCC2C(=O)[O-])cc1
InChI:   InChI=1/C12H13BrN2O3/c13-8-3-5-9(6-4-8)14-12(18)15-7-1-2-10(15)11(16)17/h3-6,10H,1-2,7H2,(H,14,18)(H,16,17)/p-1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.143 g/mol  logS: -3.22126  SlogP: 1.1953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509763  Sterimol/B1: 2.56539  Sterimol/B2: 3.57246  Sterimol/B3: 3.63211
  Sterimol/B4: 5.91709  Sterimol/L: 15.1896 
 
 Surface and Volume Properties
  Accessible surface: 487.13  Positive charged surface: 231.085  Negative charged surface: 256.045  Volume: 244.625
  Hydrophobic surface: 376.167  Hydrophilic surface: 110.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01009398
CHEMDIV-ZINC06746571