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PUBCHEM-ZINC01532825

 MMsINC code: MMs02813742
Type: Neutral
Formula: C9H20N2O2
SMILES:   OC(=O)CCCCCC(N)C(N)C
InChI:   InChI=1/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.271 g/mol  logS: -0.29876  SlogP: 0.696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049104  Sterimol/B1: 2.0698  Sterimol/B2: 2.57212  Sterimol/B3: 3.26011
  Sterimol/B4: 5.48777  Sterimol/L: 15.36 
 
 Surface and Volume Properties
  Accessible surface: 440.784  Positive charged surface: 337.496  Negative charged surface: 103.288  Volume: 200.375
  Hydrophobic surface: 220.251  Hydrophilic surface: 220.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02813743
PUBCHEM-ZINC01532825