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ACROSORGANICS-ZINC04262457

 MMsINC code: MMs00017541
Type: Neutral
Formula: C31H23Cl6N2O+
SMILES:   Clc1cc(Cl)ccc1C(OCc1ccc(Cl)cc1Cl)Cn1cc[n+](c1)C(c1ccc(Cl)cc1
)c1ccc(Cl)cc1
InChI:   InChI=1/C31H23Cl6N2O/c32-23-6-1-20(2-7-23)31(21-3-8-24(33)9-4-21)39-14-13-38(19-39)17-30(27-12-11-26(35)16-29(27)37)40-18-22-5-10-25(34)15-28(22)36/h1-16,19,30-31H,17-18H2/q+1/t30-/m0/s1

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Potential Energy
Epot(MMFF94)=136.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 652.256 g/mol  logS: -11.3727  SlogP: 11.0156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132633  Sterimol/B1: 3.09678  Sterimol/B2: 6.25491  Sterimol/B3: 7.07401
  Sterimol/B4: 7.54384  Sterimol/L: 19.2821 
 
 Surface and Volume Properties
  Accessible surface: 896.38  Positive charged surface: 329.783  Negative charged surface: 566.597  Volume: 554
  Hydrophobic surface: 863.259  Hydrophilic surface: 33.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.