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ANALYTICONDISCOVERY-ZINC04235614

 MMsINC code: MMs00031486
Type: Neutral
Formula: C23H25N3O7
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(OC)cc2)C(NC(=O)Nc2ccc(cc2)C(=O)C)C1
InChI:   InChI=1/C23H25N3O7/c1-13(27)14-3-5-15(6-4-14)24-22(28)26-18-11-31-21-19(12-32-20(18)21)33-23(29)25-16-7-9-17(30-2)10-8-16/h3-10,18-21H,11-12H2,1-2H3,(H,25,29)(H2,24,26,28)/t18-,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.467 g/mol  logS: -4.44705  SlogP: 2.8028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185691  Sterimol/B1: 2.84626  Sterimol/B2: 3.23017  Sterimol/B3: 4.39019
  Sterimol/B4: 4.4362  Sterimol/L: 27.6884 
 
 Surface and Volume Properties
  Accessible surface: 766.379  Positive charged surface: 529.388  Negative charged surface: 236.991  Volume: 413.75
  Hydrophobic surface: 575.264  Hydrophilic surface: 191.115
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.