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ANALYTICONDISCOVERY-ZINC04222809

 MMsINC code: MMs00031310
Type: Neutral
Formula: C22H25N3O7
SMILES:   O1C2C(OCC2OC(=O)Nc2ccccc2)C(NC(=O)Nc2cc(OC)cc(OC)c2)C1
InChI:   InChI=1/C22H25N3O7/c1-28-15-8-14(9-16(10-15)29-2)23-21(26)25-17-11-30-20-18(12-31-19(17)20)32-22(27)24-13-6-4-3-5-7-13/h3-10,17-20H,11-12H2,1-2H3,(H,24,27)(H2,23,25,26)/t17-,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.456 g/mol  logS: -4.18516  SlogP: 2.6088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227363  Sterimol/B1: 2.54733  Sterimol/B2: 3.19363  Sterimol/B3: 3.90925
  Sterimol/B4: 7.00475  Sterimol/L: 24.8936 
 
 Surface and Volume Properties
  Accessible surface: 753.771  Positive charged surface: 559.232  Negative charged surface: 194.539  Volume: 403.25
  Hydrophobic surface: 594.518  Hydrophilic surface: 159.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.