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IBS-ZINC01310227

 MMsINC code: MMs01767013
Type: Neutral
Formula: C16H14BrO3P
SMILES:   Brc1ccc(cc1)C(P(OC)(=O)C#Cc1ccccc1)O
InChI:   InChI=1/C16H14BrO3P/c1-20-21(19,12-11-13-5-3-2-4-6-13)16(18)14-7-9-15(17)10-8-14/h2-10,16,18H,1H3/t16-,21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.163 g/mol  logS: -4.6454  SlogP: 3.39901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640852  Sterimol/B1: 2.55392  Sterimol/B2: 3.32813  Sterimol/B3: 4.15193
  Sterimol/B4: 11.3787  Sterimol/L: 13.687 
 
 Surface and Volume Properties
  Accessible surface: 568.062  Positive charged surface: 264.771  Negative charged surface: 303.291  Volume: 302.625
  Hydrophobic surface: 486.726  Hydrophilic surface: 81.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.