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IFLAB-ZINC00086617

 MMsINC code: MMs01973494
Type: Neutral
Formula: C10H8BrNO2
SMILES:   BrC(Cc1ccccc1C(O)=O)C#N
InChI:   InChI=1/C10H8BrNO2/c11-8(6-12)5-7-3-1-2-4-9(7)10(13)14/h1-4,8H,5H2,(H,13,14)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=43.6691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.083 g/mol  logS: -2.86021  SlogP: 2.63425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913633  Sterimol/B1: 2.64384  Sterimol/B2: 2.74473  Sterimol/B3: 3.91597
  Sterimol/B4: 6.87661  Sterimol/L: 12.0197 
 
 Surface and Volume Properties
  Accessible surface: 392.354  Positive charged surface: 170.934  Negative charged surface: 221.419  Volume: 197
  Hydrophobic surface: 175.711  Hydrophilic surface: 216.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01973495
IFLAB-ZINC00086617