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NCID-ZINC02541299

 MMsINC code: MMs02380269
Type: Neutral
Formula: C12H14N2O6
SMILES:   O1C(CO)C(O)CC1N1C=C(OCC#C)C(=O)NC1=O
InChI:   InChI=1/C12H14N2O6/c1-2-3-19-8-5-14(12(18)13-11(8)17)10-4-7(16)9(6-15)20-10/h1,5,7,9-10,15-16H,3-4,6H2,(H,13,17,18)/t7-,9+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.252 g/mol  logS: -1.28102  SlogP: -1.50239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579554  Sterimol/B1: 2.72221  Sterimol/B2: 2.93519  Sterimol/B3: 3.50432
  Sterimol/B4: 8.10115  Sterimol/L: 14.0532 
 
 Surface and Volume Properties
  Accessible surface: 507.701  Positive charged surface: 298.718  Negative charged surface: 208.984  Volume: 244.5
  Hydrophobic surface: 247.669  Hydrophilic surface: 260.032
 
 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: no related molecules available.