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PUBCHEM-ZINC05843176

 MMsINC code: MMs03411935
Type: Neutral
Formula: C12H22N2O2
SMILES:   OC(=O)C1CCCCC1NC1NCCCC1
InChI:   InChI=1/C12H22N2O2/c15-12(16)9-5-1-2-6-10(9)14-11-7-3-4-8-13-11/h9-11,13-14H,1-8H2,(H,15,16)/t9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=-11.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.32 g/mol  logS: -0.78099  SlogP: 1.319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802207  Sterimol/B1: 3.05724  Sterimol/B2: 3.09851  Sterimol/B3: 3.37177
  Sterimol/B4: 6.54714  Sterimol/L: 12.749 
 
 Surface and Volume Properties
  Accessible surface: 443.465  Positive charged surface: 354.549  Negative charged surface: 88.9162  Volume: 232.375
  Hydrophobic surface: 340.169  Hydrophilic surface: 103.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03411936
PUBCHEM-ZINC05843176