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ENAMINE-ZINC05257152

 MMsINC code: MMs01602552
Type: Neutral
Formula: C14H9BrO3
SMILES:   Brc1ccc(cc1)\C=C\C(=O)c1oc(cc1)C=O
InChI:   InChI=1/C14H9BrO3/c15-11-4-1-10(2-5-11)3-7-13(17)14-8-6-12(9-16)18-14/h1-9H/b7-3+

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Potential Energy
Epot(MMFF94)=55.6446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.127 g/mol  logS: -4.9645  SlogP: 3.7507  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.52241e-07  Sterimol/B1: 2.16373  Sterimol/B2: 2.16827  Sterimol/B3: 3.30376
  Sterimol/B4: 5.97975  Sterimol/L: 15.8118 
 
 Surface and Volume Properties
  Accessible surface: 499.521  Positive charged surface: 208.689  Negative charged surface: 290.832  Volume: 247.75
  Hydrophobic surface: 388.573  Hydrophilic surface: 110.948
 
 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.