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PUBCHEM-ZINC06904328

 MMsINC code: MMs03895080
Type: Neutral
Formula: C27H22N2O6
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(OC)OC)c1ccc([N+](=
O)[O-])cc1
InChI:   InChI=1/C27H22N2O6/c1-34-26(35-2)27-19-9-5-3-7-17(19)21(18-8-4-6-10-20(18)27)22-23(27)25(31)28(24(22)30)15-11-13-16(14-12-15)29(32)33/h3-14,21-23,26H,1-2H3/t21-,22-,23-,27-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.481 g/mol  logS: -6.01355  SlogP: 3.7645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217793  Sterimol/B1: 2.57347  Sterimol/B2: 4.3361  Sterimol/B3: 6.53617
  Sterimol/B4: 8.7938  Sterimol/L: 16.502 
 
 Surface and Volume Properties
  Accessible surface: 668.059  Positive charged surface: 378.56  Negative charged surface: 289.499  Volume: 418.375
  Hydrophobic surface: 539.002  Hydrophilic surface: 129.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.