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PUBCHEM-ZINC02522666

 MMsINC code: MMs02893346
Type: Neutral
Formula: C7H16N2O2
SMILES:   OC(=O)CCNCCCCN
InChI:   InChI=1/C7H16N2O2/c8-4-1-2-5-9-6-3-7(10)11/h9H,1-6,8H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.6837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.217 g/mol  logS: 0.66986  SlogP: -0.2104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305764  Sterimol/B1: 2.46868  Sterimol/B2: 2.73  Sterimol/B3: 2.75842
  Sterimol/B4: 3.24611  Sterimol/L: 15.2821 
 
 Surface and Volume Properties
  Accessible surface: 400.761  Positive charged surface: 316.843  Negative charged surface: 83.9183  Volume: 169.375
  Hydrophobic surface: 215.568  Hydrophilic surface: 185.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02893347
PUBCHEM-ZINC02522666