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RSCI-ZINC00147289

 MMsINC code: MMs03911413
Type: Neutral
Formula: C10H11BrN2O3
SMILES:   Brc1cc(cnc1NC(=O)CCC(O)=O)C
InChI:   InChI=1/C10H11BrN2O3/c1-6-4-7(11)10(12-5-6)13-8(14)2-3-9(15)16/h4-5H,2-3H2,1H3,(H,15,16)(H,12,13,14)

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Potential Energy
Epot(MMFF94)=23.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.113 g/mol  logS: -1.65063  SlogP: 1.95582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124161  Sterimol/B1: 2.37762  Sterimol/B2: 2.51209  Sterimol/B3: 2.895
  Sterimol/B4: 6.35352  Sterimol/L: 15.4589 
 
 Surface and Volume Properties
  Accessible surface: 462.636  Positive charged surface: 257.15  Negative charged surface: 205.486  Volume: 219.75
  Hydrophobic surface: 316.132  Hydrophilic surface: 146.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03911414
RSCI-ZINC00147289