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NCID-ZINC05064929

 MMsINC code: MMs02436412
Type: Neutral
Formula: C15H11BrO2
SMILES:   Brc1cc(ccc1)\C=C(\C(O)=O)/c1ccccc1
InChI:   InChI=1/C15H11BrO2/c16-13-8-4-5-11(9-13)10-14(15(17)18)12-6-2-1-3-7-12/h1-10H,(H,17,18)/b14-10-

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Potential Energy
Epot(MMFF94)=71.6443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.155 g/mol  logS: -4.72798  SlogP: 4.0743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656303  Sterimol/B1: 2.52532  Sterimol/B2: 3.90978  Sterimol/B3: 4.28816
  Sterimol/B4: 4.42774  Sterimol/L: 14.7322 
 
 Surface and Volume Properties
  Accessible surface: 489.993  Positive charged surface: 228.728  Negative charged surface: 261.265  Volume: 252.25
  Hydrophobic surface: 419.979  Hydrophilic surface: 70.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02436413
NCID-ZINC05064929