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IBS-ZINC00502348

 MMsINC code: MMs01741815
Type: Neutral
Formula: C13H13BrO3
SMILES:   Brc1oc(cc1)\C=C\1/C=C(OC/1=O)CC(C)C
InChI:   InChI=1/C13H13BrO3/c1-8(2)5-11-7-9(13(15)17-11)6-10-3-4-12(14)16-10/h3-4,6-8H,5H2,1-2H3/b9-6-

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Potential Energy
Epot(MMFF94)=53.2023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.148 g/mol  logS: -5.71523  SlogP: 3.9123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472224  Sterimol/B1: 3.20907  Sterimol/B2: 3.33144  Sterimol/B3: 4.10376
  Sterimol/B4: 4.43523  Sterimol/L: 14.9775 
 
 Surface and Volume Properties
  Accessible surface: 487.842  Positive charged surface: 250.318  Negative charged surface: 237.524  Volume: 242.875
  Hydrophobic surface: 401.064  Hydrophilic surface: 86.778
 
 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.