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NCID-ZINC02026549

 MMsINC code: MMs02378225
Type: Neutral
Formula: C6H14N2O2
SMILES:   OC(=O)C(N)CNC(C)C
InChI:   InChI=1/C6H14N2O2/c1-4(2)8-3-5(7)6(9)10/h4-5,8H,3,7H2,1-2H3,(H,9,10)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: 0.3009  SlogP: -0.6037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168196  Sterimol/B1: 2.18428  Sterimol/B2: 2.95235  Sterimol/B3: 3.78546
  Sterimol/B4: 4.27839  Sterimol/L: 11.0647 
 
 Surface and Volume Properties
  Accessible surface: 353.667  Positive charged surface: 245.356  Negative charged surface: 108.311  Volume: 148.625
  Hydrophobic surface: 157.875  Hydrophilic surface: 195.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.