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PUBCHEM-ZINC04761192

 MMsINC code: MMs03167282
Type: Neutral
Formula: C21H24N2O6
SMILES:   Oc1ccc(cc1)CC(NC(=O)CN(C(OCc1ccccc1)=O)C)C(OC)=O
InChI:   InChI=1/C21H24N2O6/c1-23(21(27)29-14-16-6-4-3-5-7-16)13-19(25)22-18(20(26)28-2)12-15-8-10-17(24)11-9-15/h3-11,18,24H,12-14H2,1-2H3,(H,22,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.431 g/mol  logS: -3.55  SlogP: 2.12747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975767  Sterimol/B1: 2.57022  Sterimol/B2: 4.25661  Sterimol/B3: 6.09553
  Sterimol/B4: 9.34336  Sterimol/L: 17.2632 
 
 Surface and Volume Properties
  Accessible surface: 723.146  Positive charged surface: 488.479  Negative charged surface: 234.667  Volume: 380.625
  Hydrophobic surface: 576.458  Hydrophilic surface: 146.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.