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PUBCHEM-ZINC05138091

 MMsINC code: MMs03210084
Type: Neutral
Formula: C14H20N2O6
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccc(N)cc1
InChI:   InChI=1/C14H20N2O6/c1-7(18)16-11-13(20)12(19)10(6-17)22-14(11)21-9-4-2-8(15)3-5-9/h2-5,10-14,17,19-20H,6,15H2,1H3,(H,16,18)/t10-,11-,12-,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.322 g/mol  logS: -0.90066  SlogP: -1.4087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753166  Sterimol/B1: 2.1973  Sterimol/B2: 2.66341  Sterimol/B3: 3.45205
  Sterimol/B4: 10.7746  Sterimol/L: 14.0878 
 
 Surface and Volume Properties
  Accessible surface: 542.481  Positive charged surface: 376.7  Negative charged surface: 165.781  Volume: 280.125
  Hydrophobic surface: 314.248  Hydrophilic surface: 228.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.