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KEYORGANICS-ZINC01396350

 MMsINC code: MMs02103306
Type: Neutral
Formula: C9H11BrO2
SMILES:   Brc1c(cc(cc1C)CO)CO
InChI:   InChI=1/C9H11BrO2/c1-6-2-7(4-11)3-8(5-12)9(6)10/h2-3,11-12H,4-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.089 g/mol  logS: -2.17778  SlogP: 2.27492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655799  Sterimol/B1: 1.969  Sterimol/B2: 2.49592  Sterimol/B3: 2.76635
  Sterimol/B4: 7.49328  Sterimol/L: 10.0024 
 
 Surface and Volume Properties
  Accessible surface: 383.749  Positive charged surface: 220.623  Negative charged surface: 163.126  Volume: 183.5
  Hydrophobic surface: 266.995  Hydrophilic surface: 116.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.