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PUBCHEM-ZINC02040968

 MMsINC code: MMs02862972
Type: Neutral
Formula: C7H16N2O2
SMILES:   OC(=O)NCCCCCCN
InChI:   InChI=1/C7H16N2O2/c8-5-3-1-2-4-6-9-7(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)=-30.2331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.217 g/mol  logS: 0.07396  SlogP: 0.7731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302008  Sterimol/B1: 2.22419  Sterimol/B2: 2.45151  Sterimol/B3: 2.50194
  Sterimol/B4: 3.56389  Sterimol/L: 15.2733 
 
 Surface and Volume Properties
  Accessible surface: 395.652  Positive charged surface: 314.081  Negative charged surface: 81.5712  Volume: 168.875
  Hydrophobic surface: 202.56  Hydrophilic surface: 193.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02862973
PUBCHEM-ZINC02040968