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PUBCHEM-ZINC00399502

 MMsINC code: MMs02675185
Type: Neutral
Formula: C8H16N2O2
SMILES:   O=C(N)C(NC(=O)C)C(CC)C
InChI:   InChI=1/C8H16N2O2/c1-4-5(2)7(8(9)12)10-6(3)11/h5,7H,4H2,1-3H3,(H2,9,12)(H,10,11)/t5-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.228 g/mol  logS: -1.295  SlogP: 0.0225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220842  Sterimol/B1: 2.45212  Sterimol/B2: 2.80531  Sterimol/B3: 3.86338
  Sterimol/B4: 6.72261  Sterimol/L: 10.558 
 
 Surface and Volume Properties
  Accessible surface: 384.568  Positive charged surface: 251.674  Negative charged surface: 132.894  Volume: 176.75
  Hydrophobic surface: 215.734  Hydrophilic surface: 168.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.