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IBS-ZINC05209300

 MMsINC code: MMs01931148
Type: Neutral
Formula: C22H16Cl2N2O2
SMILES:   Clc1cc(ccc1)COc1cc(O)c(cc1)-c1n[nH]cc1-c1ccc(Cl)cc1
InChI:   InChI=1/C22H16Cl2N2O2/c23-16-6-4-15(5-7-16)20-12-25-26-22(20)19-9-8-18(11-21(19)27)28-13-14-2-1-3-17(24)10-14/h1-12,27H,13H2,(H,25,26)

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Potential Energy
Epot(MMFF94)=99.3535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.288 g/mol  logS: -7.56739  SlogP: 6.6015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626895  Sterimol/B1: 2.44892  Sterimol/B2: 4.86245  Sterimol/B3: 4.98057
  Sterimol/B4: 7.77324  Sterimol/L: 17.5285 
 
 Surface and Volume Properties
  Accessible surface: 666.631  Positive charged surface: 313.711  Negative charged surface: 352.92  Volume: 368.625
  Hydrophobic surface: 537.377  Hydrophilic surface: 129.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.