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NCID-ZINC01842576

 MMsINC code: MMs02370901
Type: Neutral
Formula: C11H16N2O5
SMILES:   O1C(CO)C(OC)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H16N2O5/c1-6-4-13(11(16)12-10(6)15)9-3-7(17-2)8(5-14)18-9/h4,7-9,14H,3,5H2,1-2H3,(H,12,15,16)/t7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.258 g/mol  logS: -0.63809  SlogP: -0.4357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740208  Sterimol/B1: 2.35731  Sterimol/B2: 3.98816  Sterimol/B3: 4.08612
  Sterimol/B4: 6.00515  Sterimol/L: 13.3069 
 
 Surface and Volume Properties
  Accessible surface: 467.306  Positive charged surface: 337.953  Negative charged surface: 129.354  Volume: 228.375
  Hydrophobic surface: 290.949  Hydrophilic surface: 176.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.