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PUBCHEM-ZINC06031181

MMsINC code: MMs03503714

Type: Neutral
Formula: C10H16N2O5
SMILES:   O1C(CO)C(O)CC1N1CC(C)C(=O)NC1=O
InChI:   InChI=1/C10H16N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h5-8,13-14H,2-4H2,1H3,(H,11,15,16)/t5-,6+,7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=7.15425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.247 g/mol  logS: -0.08708  SlogP: -1.3575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176629  Sterimol/B1: 2.77777  Sterimol/B2: 3.21277  Sterimol/B3: 4.77842
  Sterimol/B4: 5.3927  Sterimol/L: 11.8259 
 
 Surface and Volume Properties
  Accessible surface: 432.808  Positive charged surface: 315.024  Negative charged surface: 117.784  Volume: 213.75
  Hydrophobic surface: 214.129  Hydrophilic surface: 218.679
 
 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.