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NCID-ZINC05700881

 MMsINC code: MMs02486906
Type: Neutral
Formula: C11H16N2O5
SMILES:   O1C(C)C(O)C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H16N2O5/c1-5-4-13(11(17)12-10(5)16)8-3-7(14)9(15)6(2)18-8/h4,6-9,14-15H,3H2,1-2H3,(H,12,16,17)/t6-,7+,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.258 g/mol  logS: -0.62012  SlogP: -0.7013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139887  Sterimol/B1: 2.87322  Sterimol/B2: 3.57374  Sterimol/B3: 4.21352
  Sterimol/B4: 5.07361  Sterimol/L: 13.0958 
 
 Surface and Volume Properties
  Accessible surface: 446.599  Positive charged surface: 292.44  Negative charged surface: 154.159  Volume: 224.875
  Hydrophobic surface: 221.566  Hydrophilic surface: 225.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.