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PUBCHEM-ZINC06521137

 MMsINC code: MMs03779537
Type: Neutral
Formula: C12H18N2O6
SMILES:   O1C(CCO)(CO)C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C12H18N2O6/c1-7-5-14(11(19)13-10(7)18)9-4-8(17)12(6-16,20-9)2-3-15/h5,8-9,15-17H,2-4,6H2,1H3,(H,13,18,19)/t8-,9+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.284 g/mol  logS: -0.29214  SlogP: -1.3372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110361  Sterimol/B1: 2.46735  Sterimol/B2: 2.84431  Sterimol/B3: 4.46034
  Sterimol/B4: 5.47345  Sterimol/L: 14.4251 
 
 Surface and Volume Properties
  Accessible surface: 484.338  Positive charged surface: 340.433  Negative charged surface: 143.905  Volume: 249
  Hydrophobic surface: 245.221  Hydrophilic surface: 239.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.