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VITASM-ZINC02774007

 MMsINC code: MMs03951621
Type: Neutral
Formula: C17H11BrN2O3
SMILES:   Brc1cc(ccc1)\C=C(/C(=O)Nc1ccccc1C(O)=O)\C#N
InChI:   InChI=1/C17H11BrN2O3/c18-13-5-3-4-11(9-13)8-12(10-19)16(21)20-15-7-2-1-6-14(15)17(22)23/h1-9H,(H,20,21)(H,22,23)/b12-8+

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Potential Energy
Epot(MMFF94)=88.7522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.19 g/mol  logS: -5.30744  SlogP: 3.69298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00733596  Sterimol/B1: 2.50592  Sterimol/B2: 3.22437  Sterimol/B3: 3.44699
  Sterimol/B4: 6.48525  Sterimol/L: 16.3644 
 
 Surface and Volume Properties
  Accessible surface: 556.509  Positive charged surface: 246.92  Negative charged surface: 309.589  Volume: 297.75
  Hydrophobic surface: 399.117  Hydrophilic surface: 157.392
 
 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


MMs03951622
VITASM-ZINC02774007