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MDPI-ZINC00348516

 MMsINC code: MMs02175625
Type: Neutral
Formula: C10H7BrO3
SMILES:   Brc1oc(cc1)\C=C\1/C=C(OC/1=O)C
InChI:   InChI=1/C10H7BrO3/c1-6-4-7(10(12)13-6)5-8-2-3-9(11)14-8/h2-5H,1H3/b7-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.067 g/mol  logS: -4.48302  SlogP: 2.8861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00779074  Sterimol/B1: 2.16492  Sterimol/B2: 2.51208  Sterimol/B3: 3.9207
  Sterimol/B4: 4.70301  Sterimol/L: 12.8162 
 
 Surface and Volume Properties
  Accessible surface: 410.063  Positive charged surface: 179.543  Negative charged surface: 230.52  Volume: 194.625
  Hydrophobic surface: 359.066  Hydrophilic surface: 50.997
 
 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.