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NCID-ZINC04763459

 MMsINC code: MMs02401563
Type: Neutral
Formula: C20H22N2O6
SMILES:   O(Cc1ccccc1)C(=O)CNC(=O)C(NC(OCc1ccccc1)=O)CO
InChI:   InChI=1/C20H22N2O6/c23-12-17(22-20(26)28-14-16-9-5-2-6-10-16)19(25)21-11-18(24)27-13-15-7-3-1-4-8-15/h1-10,17,23H,11-14H2,(H,21,25)(H,22,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.404 g/mol  logS: -3.75393  SlogP: 1.6661  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0289389  Sterimol/B1: 3.10451  Sterimol/B2: 3.37896  Sterimol/B3: 4.23629
  Sterimol/B4: 6.235  Sterimol/L: 23.4244 
 
 Surface and Volume Properties
  Accessible surface: 725.007  Positive charged surface: 447.641  Negative charged surface: 277.366  Volume: 362.875
  Hydrophobic surface: 528.788  Hydrophilic surface: 196.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.