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NCID-ZINC05022763

 MMsINC code: MMs02429011
Type: Neutral
Formula: C20H26N2O8
SMILES:   O(C(=O)C(NC(=O)c1ccc(N(CCOC=O)C=O)cc1)CCC(OCC)=O)CC
InChI:   InChI=1/C20H26N2O8/c1-3-29-18(25)10-9-17(20(27)30-4-2)21-19(26)15-5-7-16(8-6-15)22(13-23)11-12-28-14-24/h5-8,13-14,17H,3-4,9-12H2,1-2H3,(H,21,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.434 g/mol  logS: -3.38229  SlogP: 0.8272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0806079  Sterimol/B1: 2.1146  Sterimol/B2: 4.40395  Sterimol/B3: 4.54705
  Sterimol/B4: 13.1599  Sterimol/L: 18.3942 
 
 Surface and Volume Properties
  Accessible surface: 757.049  Positive charged surface: 504.813  Negative charged surface: 252.236  Volume: 392.875
  Hydrophobic surface: 483.439  Hydrophilic surface: 273.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.