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PUBCHEM-ZINC05856753

 MMsINC code: MMs03420076
Type: Neutral
Formula: C20H26N2O6
SMILES:   O=C1N(C(=O)C(NC(CCc2ccccc2)C(OCC)=O)C)C(CC1)C(O)=O
InChI:   InChI=1/C20H26N2O6/c1-3-28-20(27)15(10-9-14-7-5-4-6-8-14)21-13(2)18(24)22-16(19(25)26)11-12-17(22)23/h4-8,13,15-16,21H,3,9-12H2,1-2H3,(H,25,26)/t13-,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.436 g/mol  logS: -3.13347  SlogP: 1.13117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886346  Sterimol/B1: 2.46529  Sterimol/B2: 3.75689  Sterimol/B3: 3.803
  Sterimol/B4: 11.0772  Sterimol/L: 15.7422 
 
 Surface and Volume Properties
  Accessible surface: 676.578  Positive charged surface: 430.14  Negative charged surface: 246.438  Volume: 367.25
  Hydrophobic surface: 490.277  Hydrophilic surface: 186.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03420077
PUBCHEM-ZINC05856753