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NCID-ZINC01755548

 MMsINC code: MMs02364396
Type: Neutral
Formula: C18H13Br2O3P
SMILES:   Brc1cc(OP(Oc2cc(Br)ccc2)(=O)c2ccccc2)ccc1
InChI:   InChI=1/C18H13Br2O3P/c19-14-6-4-8-16(12-14)22-24(21,18-10-2-1-3-11-18)23-17-9-5-7-15(20)13-17/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.081 g/mol  logS: -7.02018  SlogP: 5.1178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10077  Sterimol/B1: 3.3085  Sterimol/B2: 3.40189  Sterimol/B3: 4.87947
  Sterimol/B4: 9.09533  Sterimol/L: 14.0516 
 
 Surface and Volume Properties
  Accessible surface: 600.206  Positive charged surface: 216.754  Negative charged surface: 383.452  Volume: 348.375
  Hydrophobic surface: 574.678  Hydrophilic surface: 25.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.