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CHEMDIV-ZINC00242821

 MMsINC code: MMs00845462
Type: Neutral
Formula: C11H12BrNO3
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)

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Potential Energy
Epot(MMFF94)=30.1504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.125 g/mol  logS: -2.63881  SlogP: 2.6425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221605  Sterimol/B1: 2.41113  Sterimol/B2: 3.08075  Sterimol/B3: 3.09685
  Sterimol/B4: 4.67171  Sterimol/L: 16.884 
 
 Surface and Volume Properties
  Accessible surface: 475.505  Positive charged surface: 245.392  Negative charged surface: 230.113  Volume: 228
  Hydrophobic surface: 334.854  Hydrophilic surface: 140.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00845463
CHEMDIV-ZINC00242821