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ENAMINE-ZINC05445373

 MMsINC code: MMs01613987
Type: Neutral
Formula: C14H11BrN2O2
SMILES:   Brc1ccc(cc1)\C=N\Nc1ccccc1C(O)=O
InChI:   InChI=1/C14H11BrN2O2/c15-11-7-5-10(6-8-11)9-16-17-13-4-2-1-3-12(13)14(18)19/h1-9,17H,(H,18,19)/b16-9+

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Potential Energy
Epot(MMFF94)=64.0932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.158 g/mol  logS: -4.0667  SlogP: 3.5933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000760595  Sterimol/B1: 2.19463  Sterimol/B2: 2.30707  Sterimol/B3: 3.04937
  Sterimol/B4: 6.44607  Sterimol/L: 16.1666 
 
 Surface and Volume Properties
  Accessible surface: 515.193  Positive charged surface: 240.096  Negative charged surface: 275.098  Volume: 258.375
  Hydrophobic surface: 396.239  Hydrophilic surface: 118.954
 
 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


MMs01613988
ENAMINE-ZINC05445373