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NCID-ZINC02026553

 MMsINC code: MMs02378226
Type: Neutral
Formula: C8H18N2O2
SMILES:   OC(=O)C(N)CNCCC(C)C
InChI:   InChI=1/C8H18N2O2/c1-6(2)3-4-10-5-7(9)8(11)12/h6-7,10H,3-5,9H2,1-2H3,(H,11,12)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=28.6987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.244 g/mol  logS: -0.6041  SlogP: 0.034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817125  Sterimol/B1: 2.48588  Sterimol/B2: 2.98792  Sterimol/B3: 3.59538
  Sterimol/B4: 3.90206  Sterimol/L: 13.5996 
 
 Surface and Volume Properties
  Accessible surface: 412.612  Positive charged surface: 306.474  Negative charged surface: 106.138  Volume: 184.125
  Hydrophobic surface: 214.198  Hydrophilic surface: 198.414
 
 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.