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PUBCHEM-ZINC05975123

 MMsINC code: MMs03470791
Type: Neutral
Formula: C12H20N2O2
SMILES:   OC(=O)CCCCCCCCc1[nH]ccn1
InChI:   InChI=1/C12H20N2O2/c15-12(16)8-6-4-2-1-3-5-7-11-13-9-10-14-11/h9-10H,1-8H2,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=1.94267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.304 g/mol  logS: -2.19813  SlogP: 2.76747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251148  Sterimol/B1: 2.22598  Sterimol/B2: 3.29231  Sterimol/B3: 3.39528
  Sterimol/B4: 3.60689  Sterimol/L: 18.9587 
 
 Surface and Volume Properties
  Accessible surface: 511.402  Positive charged surface: 396.239  Negative charged surface: 115.163  Volume: 235.25
  Hydrophobic surface: 346.752  Hydrophilic surface: 164.65
 
 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


MMs03470792
PUBCHEM-ZINC05975123