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PUBCHEM-ZINC03135736

 MMsINC code: MMs02999806
Type: Neutral
Formula: C11H10BrNO3
SMILES:   Brc1ccc(NC(=O)C2CC2C(O)=O)cc1
InChI:   InChI=1/C11H10BrNO3/c12-6-1-3-7(4-2-6)13-10(14)8-5-9(8)11(15)16/h1-4,8-9H,5H2,(H,13,14)(H,15,16)/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=35.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.109 g/mol  logS: -2.53677  SlogP: 2.1083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411498  Sterimol/B1: 2.9868  Sterimol/B2: 3.02665  Sterimol/B3: 3.61299
  Sterimol/B4: 4.81976  Sterimol/L: 15.7934 
 
 Surface and Volume Properties
  Accessible surface: 462.178  Positive charged surface: 211.731  Negative charged surface: 250.448  Volume: 219
  Hydrophobic surface: 303.855  Hydrophilic surface: 158.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02999807
PUBCHEM-ZINC03135736