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PUBCHEM-ZINC04725589

 MMsINC code: MMs03163561
Type: Ionized
Formula: C11H21N2O2+
SMILES:   O1CCCC1CNC(=O)C1CC[NH2+]CC1
InChI:   InChI=1/C11H20N2O2/c14-11(9-3-5-12-6-4-9)13-8-10-2-1-7-15-10/h9-10,12H,1-8H2,(H,13,14)/p+1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=11.5844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.301 g/mol  logS: -0.50954  SlogP: -0.745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576744  Sterimol/B1: 2.67481  Sterimol/B2: 3.46991  Sterimol/B3: 3.61663
  Sterimol/B4: 4.25304  Sterimol/L: 14.137 
 
 Surface and Volume Properties
  Accessible surface: 455.399  Positive charged surface: 394.55  Negative charged surface: 60.8492  Volume: 220.75
  Hydrophobic surface: 351.602  Hydrophilic surface: 103.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03163560
PUBCHEM-ZINC04725589