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NCID-ZINC01561692

 MMsINC code: MMs02223827
Type: Neutral
Formula: C8H16N2O2
SMILES:   O=C(N)CCCCCCC(=O)N
InChI:   InChI=1/C8H16N2O2/c9-7(11)5-3-1-2-4-6-8(10)12/h1-6H2,(H2,9,11)(H2,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.64152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.228 g/mol  logS: -1.34548  SlogP: 0.2976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261574  Sterimol/B1: 2.37492  Sterimol/B2: 2.37588  Sterimol/B3: 2.94941
  Sterimol/B4: 3.8312  Sterimol/L: 15.3519 
 
 Surface and Volume Properties
  Accessible surface: 411.669  Positive charged surface: 308.942  Negative charged surface: 102.727  Volume: 178.875
  Hydrophobic surface: 190.688  Hydrophilic surface: 220.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.