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NCID-ZINC01587795

 MMsINC code: MMs02243496
Type: Neutral
Formula: C8H16N2O4
SMILES:   OC(=O)CN(CCN(C)C)CC(O)=O
InChI:   InChI=1/C8H16N2O4/c1-9(2)3-4-10(5-7(11)12)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: 0.622  SlogP: -0.9808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884487  Sterimol/B1: 2.95721  Sterimol/B2: 3.14721  Sterimol/B3: 4.11937
  Sterimol/B4: 6.12696  Sterimol/L: 11.2353 
 
 Surface and Volume Properties
  Accessible surface: 420.91  Positive charged surface: 327.154  Negative charged surface: 93.7554  Volume: 193.875
  Hydrophobic surface: 234.238  Hydrophilic surface: 186.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.