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PUBCHEM-ZINC00480570

 MMsINC code: MMs02689642
Type: Neutral
Formula: C17H13BrO
SMILES:   Brc1cc(ccc1)\C=C\1/CCc2c(cccc2)C/1=O
InChI:   InChI=1/C17H13BrO/c18-15-6-3-4-12(11-15)10-14-9-8-13-5-1-2-7-16(13)17(14)19/h1-7,10-11H,8-9H2/b14-10-

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Potential Energy
Epot(MMFF94)=76.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.194 g/mol  logS: -5.44273  SlogP: 4.66157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0493785  Sterimol/B1: 2.80237  Sterimol/B2: 3.39585  Sterimol/B3: 3.42423
  Sterimol/B4: 6.07628  Sterimol/L: 15.3226 
 
 Surface and Volume Properties
  Accessible surface: 495.353  Positive charged surface: 231.553  Negative charged surface: 263.799  Volume: 268.625
  Hydrophobic surface: 474.163  Hydrophilic surface: 21.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.