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CHEMSTAR-ZINC00993557

 MMsINC code: MMs01077003
Type: Neutral
Formula: C16H12BrNO2
SMILES:   Brc1cc2c(cc1)C(=O)N(CCc1ccccc1)C2=O
InChI:   InChI=1/C16H12BrNO2/c17-12-6-7-13-14(10-12)16(20)18(15(13)19)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2

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Potential Energy
Epot(MMFF94)=39.5823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.181 g/mol  logS: -4.85449  SlogP: 3.28777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189784  Sterimol/B1: 2.71587  Sterimol/B2: 2.73811  Sterimol/B3: 3.93716
  Sterimol/B4: 4.05743  Sterimol/L: 17.2731 
 
 Surface and Volume Properties
  Accessible surface: 522.246  Positive charged surface: 230.574  Negative charged surface: 291.673  Volume: 271
  Hydrophobic surface: 445.501  Hydrophilic surface: 76.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.