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PUBCHEM-ZINC05512726

 MMsINC code: MMs03292822
Type: Neutral
Formula: C9H20N2O2
SMILES:   OCCCCN(N=O)CCCCC
InChI:   InChI=1/C9H20N2O2/c1-2-3-4-7-11(10-13)8-5-6-9-12/h12H,2-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.271 g/mol  logS: -1.55125  SlogP: 1.9325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551753  Sterimol/B1: 2.50074  Sterimol/B2: 3.02779  Sterimol/B3: 3.15251
  Sterimol/B4: 6.14261  Sterimol/L: 15.4968 
 
 Surface and Volume Properties
  Accessible surface: 452.377  Positive charged surface: 332.334  Negative charged surface: 120.043  Volume: 203.375
  Hydrophobic surface: 374.817  Hydrophilic surface: 77.56
 
 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: no related molecules available.