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CHEMDIV-ZINC06746571

 MMsINC code: MMs01009398
Type: Neutral
Formula: C12H13BrN2O3
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)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=40.8583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.151 g/mol  logS: -2.96081  SlogP: 2.53  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756758  Sterimol/B1: 2.71216  Sterimol/B2: 2.81655  Sterimol/B3: 3.83656
  Sterimol/B4: 5.91062  Sterimol/L: 14.9278 
 
 Surface and Volume Properties
  Accessible surface: 489.265  Positive charged surface: 257.337  Negative charged surface: 231.929  Volume: 246.375
  Hydrophobic surface: 374.939  Hydrophilic surface: 114.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01009399
CHEMDIV-ZINC06746571