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PUBCHEM-ZINC05159848

 MMsINC code: MMs03215613
Type: Neutral
Formula: C8H16N2O2
SMILES:   O=C(N(C(=O)C)CCCCN)C
InChI:   InChI=1/C8H16N2O2/c1-7(11)10(8(2)12)6-4-3-5-9/h3-6,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.228 g/mol  logS: -0.15405  SlogP: 0.1203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925582  Sterimol/B1: 2.51261  Sterimol/B2: 2.61666  Sterimol/B3: 3.54457
  Sterimol/B4: 5.99055  Sterimol/L: 12.4024 
 
 Surface and Volume Properties
  Accessible surface: 391.074  Positive charged surface: 280.063  Negative charged surface: 111.011  Volume: 177.375
  Hydrophobic surface: 260.54  Hydrophilic surface: 130.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03215614
PUBCHEM-ZINC05159848