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PUBCHEM-ZINC05842538

 MMsINC code: MMs03411589
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)=-13.3408 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: 0.118756  Sterimol/B1: 2.88955  Sterimol/B2: 3.24453  Sterimol/B3: 3.90934
  Sterimol/B4: 6.61324  Sterimol/L: 12.1234 
 
 Surface and Volume Properties
  Accessible surface: 433.87  Positive charged surface: 346.971  Negative charged surface: 86.8989  Volume: 233
  Hydrophobic surface: 340.288  Hydrophilic surface: 93.582
 
 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


MMs03411590
PUBCHEM-ZINC05842538