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NCID-ZINC01587176

 MMsINC code: MMs02243099
Type: Neutral
Formula: C22H18N2O6
SMILES:   O1c2cc(C(Nc3ncccc3)c3cc4OCOc4cc3)c(OC(=O)C)cc2OC1
InChI:   InChI=1/C22H18N2O6/c1-13(25)30-17-10-20-19(28-12-29-20)9-15(17)22(24-21-4-2-3-7-23-21)14-5-6-16-18(8-14)27-11-26-16/h2-10,22H,11-12H2,1H3,(H,23,24)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.394 g/mol  logS: -4.03398  SlogP: 3.7613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.421293  Sterimol/B1: 2.26234  Sterimol/B2: 6.1474  Sterimol/B3: 7.28711
  Sterimol/B4: 9.22998  Sterimol/L: 14.2741 
 
 Surface and Volume Properties
  Accessible surface: 639.895  Positive charged surface: 411.291  Negative charged surface: 228.603  Volume: 360.875
  Hydrophobic surface: 465.793  Hydrophilic surface: 174.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.