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PUBCHEM-ZINC00444143

 MMsINC code: MMs02684575
Type: Neutral
Formula: C14H12BrNO2
SMILES:   Brc1ccc(cc1)C(=O)Nc1ccccc1CO
InChI:   InChI=1/C14H12BrNO2/c15-12-7-5-10(6-8-12)14(18)16-13-4-2-1-3-11(13)9-17/h1-8,17H,9H2,(H,16,18)

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Potential Energy
Epot(MMFF94)=69.1395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.159 g/mol  logS: -4.21628  SlogP: 3.4601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229064  Sterimol/B1: 2.51554  Sterimol/B2: 2.58419  Sterimol/B3: 3.47178
  Sterimol/B4: 6.16654  Sterimol/L: 15.5255 
 
 Surface and Volume Properties
  Accessible surface: 490.245  Positive charged surface: 230.088  Negative charged surface: 260.156  Volume: 250.375
  Hydrophobic surface: 406.682  Hydrophilic surface: 83.563
 
 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: no related molecules available.