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CHEMDIV-ZINC03122736

MMsINC code: MMs00909947

Type: Neutral
Formula: C16H20N2O6
SMILES:   OC1CC(N(C1)C(=O)C(NC(OCc1ccccc1)=O)C)C(O)=O
InChI:   InChI=1/C16H20N2O6/c1-10(14(20)18-8-12(19)7-13(18)15(21)22)17-16(23)24-9-11-5-3-2-4-6-11/h2-6,10,12-13,19H,7-9H2,1H3,(H,17,23)(H,21,22)/t10-,12+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.9895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.344 g/mol  logS: -2.14553  SlogP: 0.6141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631187  Sterimol/B1: 2.13995  Sterimol/B2: 2.8351  Sterimol/B3: 5.58368
  Sterimol/B4: 6.23968  Sterimol/L: 17.7107 
 
 Surface and Volume Properties
  Accessible surface: 590.71  Positive charged surface: 376.244  Negative charged surface: 214.466  Volume: 306.875
  Hydrophobic surface: 356.672  Hydrophilic surface: 234.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00909948
CHEMDIV-ZINC03122736