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PUBCHEM-ZINC05112922

 MMsINC code: MMs03201343
Type: Neutral
Formula: C7H16N2O2
SMILES:   OC(=O)CCCNCCCN
InChI:   InChI=1/C7H16N2O2/c8-4-2-6-9-5-1-3-7(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)=-11.6323 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: 0.0314789  Sterimol/B1: 2.40899  Sterimol/B2: 2.44057  Sterimol/B3: 2.91909
  Sterimol/B4: 3.01805  Sterimol/L: 15.2721 
 
 Surface and Volume Properties
  Accessible surface: 402.727  Positive charged surface: 319.751  Negative charged surface: 82.9761  Volume: 165.625
  Hydrophobic surface: 217.784  Hydrophilic surface: 184.943
 
 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


MMs03201344
PUBCHEM-ZINC05112922