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NCID-ZINC00300807

 MMsINC code: MMs02213972
Type: Neutral
Formula: C10H7BrO3
SMILES:   BrC=1C(Oc2c(ccc(O)c2)C=1C)=O
InChI:   InChI=1/C10H7BrO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.067 g/mol  logS: -3.58508  SlogP: 2.546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182525  Sterimol/B1: 2.21943  Sterimol/B2: 2.23464  Sterimol/B3: 2.5051
  Sterimol/B4: 6.50887  Sterimol/L: 12.1129 
 
 Surface and Volume Properties
  Accessible surface: 380.092  Positive charged surface: 169.678  Negative charged surface: 210.414  Volume: 186.625
  Hydrophobic surface: 270.062  Hydrophilic surface: 110.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.