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PUBCHEM-ZINC02504851

 MMsINC code: MMs02890144
Type: Neutral
Formula: C7H16N2O2
SMILES:   OC(=O)CC(N)CCCCN
InChI:   InChI=1/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=0.108693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.217 g/mol  logS: 0.54367  SlogP: -0.0826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612297  Sterimol/B1: 2.64047  Sterimol/B2: 3.12594  Sterimol/B3: 3.24668
  Sterimol/B4: 3.3657  Sterimol/L: 14.0961 
 
 Surface and Volume Properties
  Accessible surface: 385.524  Positive charged surface: 299.008  Negative charged surface: 86.5164  Volume: 165.25
  Hydrophobic surface: 178.573  Hydrophilic surface: 206.951
 
 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


MMs02890145
PUBCHEM-ZINC02504851