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NCID-ZINC05028556

 MMsINC code: MMs02429675
Type: Neutral
Formula: C19H25N3O8
SMILES:   O(C(=O)CNC(=O)C(NC(=O)CNC(OCc1ccccc1)=O)CC(OC)=O)CC
InChI:   InChI=1/C19H25N3O8/c1-3-29-17(25)11-20-18(26)14(9-16(24)28-2)22-15(23)10-21-19(27)30-12-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3,(H,20,26)(H,21,27)(H,22,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.422 g/mol  logS: -2.97844  SlogP: -0.0936  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0300892  Sterimol/B1: 2.67795  Sterimol/B2: 3.53928  Sterimol/B3: 3.77049
  Sterimol/B4: 9.20765  Sterimol/L: 24.5974 
 
 Surface and Volume Properties
  Accessible surface: 771.073  Positive charged surface: 530.469  Negative charged surface: 240.605  Volume: 385.25
  Hydrophobic surface: 527.737  Hydrophilic surface: 243.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.