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CHEMDIV-ZINC00242821

 MMsINC code: MMs00845463
Type: Ionized
Formula: C11H11BrNO3-
SMILES:   Brc1ccc(NC(=O)CCCC(=O)[O-])cc1
InChI:   InChI=1/C11H12BrNO3/c12-8-4-6-9(7-5-8)13-10(14)2-1-3-11(15)16/h4-7H,1-3H2,(H,13,14)(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=22.9409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.117 g/mol  logS: -2.89926  SlogP: 1.3078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127257  Sterimol/B1: 2.37034  Sterimol/B2: 2.37284  Sterimol/B3: 2.76885
  Sterimol/B4: 4.88769  Sterimol/L: 17.2153 
 
 Surface and Volume Properties
  Accessible surface: 472.282  Positive charged surface: 214.296  Negative charged surface: 257.987  Volume: 226.875
  Hydrophobic surface: 329.467  Hydrophilic surface: 142.815
 
 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:


MMs00845462
CHEMDIV-ZINC00242821