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IBS-ZINC02277393

 MMsINC code: MMs01822138
Type: Neutral
Formula: C11H16BrO4P
SMILES:   Brc1ccc(cc1)C(P(OCC)(OCC)=O)O
InChI:   InChI=1/C11H16BrO4P/c1-3-15-17(14,16-4-2)11(13)9-5-7-10(12)8-6-9/h5-8,11,13H,3-4H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.123 g/mol  logS: -2.80228  SlogP: 2.7314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098472  Sterimol/B1: 2.19789  Sterimol/B2: 3.25432  Sterimol/B3: 3.53018
  Sterimol/B4: 7.95924  Sterimol/L: 15.2551 
 
 Surface and Volume Properties
  Accessible surface: 514.356  Positive charged surface: 275.565  Negative charged surface: 238.791  Volume: 257.75
  Hydrophobic surface: 402.293  Hydrophilic surface: 112.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.