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CHEMBRIDGE-ZINC01066923

 MMsINC code: MMs00657218
Type: Neutral
Formula: C18H12BrNO3
SMILES:   Brc1c2c(ccc1)c(ccc2)C(=O)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C18H12BrNO3/c19-16-6-2-3-13-14(16)4-1-5-15(13)17(21)20-12-9-7-11(8-10-12)18(22)23/h1-10H,(H,20,21)(H,22,23)

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Potential Energy
Epot(MMFF94)=100.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.202 g/mol  logS: -6.29254  SlogP: 4.5528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160095  Sterimol/B1: 2.4643  Sterimol/B2: 2.53467  Sterimol/B3: 3.08355
  Sterimol/B4: 7.48519  Sterimol/L: 17.8323 
 
 Surface and Volume Properties
  Accessible surface: 549.56  Positive charged surface: 243.511  Negative charged surface: 295.234  Volume: 298.625
  Hydrophobic surface: 424.35  Hydrophilic surface: 125.21
 
 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


MMs00657219
CHEMBRIDGE-ZINC01066923