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PUBCHEM-ZINC05393845

 MMsINC code: MMs03256569
Type: Neutral
Formula: C16H15Br2NO2
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)COC
InChI:   InChI=1/C16H15Br2NO2/c1-21-9-12(20)8-19-15-4-2-10(17)6-13(15)14-7-11(18)3-5-16(14)19/h2-7,12,20H,8-9H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.109 g/mol  logS: -5.53635  SlogP: 4.5932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048301  Sterimol/B1: 2.41377  Sterimol/B2: 3.74507  Sterimol/B3: 6.48558
  Sterimol/B4: 6.51649  Sterimol/L: 14.3843 
 
 Surface and Volume Properties
  Accessible surface: 573.407  Positive charged surface: 260.416  Negative charged surface: 301.584  Volume: 312.5
  Hydrophobic surface: 534.768  Hydrophilic surface: 38.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.