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PUBCHEM-ZINC02013965

 MMsINC code: MMs02850813
Type: Neutral
Formula: C12H24N2O2
SMILES:   OC(=O)C(NCCCNC1CCCCC1)C
InChI:   InChI=1/C12H24N2O2/c1-10(12(15)16)13-8-5-9-14-11-6-3-2-4-7-11/h10-11,13-14H,2-9H2,1H3,(H,15,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=17.5189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.336 g/mol  logS: -1.12038  SlogP: 1.3615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495026  Sterimol/B1: 2.15741  Sterimol/B2: 2.88002  Sterimol/B3: 4.77331
  Sterimol/B4: 4.78738  Sterimol/L: 16.8995 
 
 Surface and Volume Properties
  Accessible surface: 501.793  Positive charged surface: 386.937  Negative charged surface: 114.856  Volume: 244.375
  Hydrophobic surface: 357.341  Hydrophilic surface: 144.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02850814
PUBCHEM-ZINC02013965