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IBS-ZINC05389233

 MMsINC code: MMs01945199
Type: Neutral
Formula: C22H22N2O6
SMILES:   O1C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N(CC)C2c2ccccc2)C(OC1(C)C)=
O
InChI:   InChI=1/C22H22N2O6/c1-4-23-17-11-10-16(24(27)28)12-15(17)13-22(18(23)14-8-6-5-7-9-14)19(25)29-21(2,3)30-20(22)26/h5-12,18H,4,13H2,1-3H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=141.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -5.6881  SlogP: 3.63647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137743  Sterimol/B1: 2.54901  Sterimol/B2: 3.55868  Sterimol/B3: 4.57266
  Sterimol/B4: 8.19667  Sterimol/L: 15.1271 
 
 Surface and Volume Properties
  Accessible surface: 574.977  Positive charged surface: 304.018  Negative charged surface: 270.958  Volume: 362.75
  Hydrophobic surface: 371.69  Hydrophilic surface: 203.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.