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PUBCHEM-ZINC05960544

 MMsINC code: MMs03461973
Type: Ionized
Formula: C10H23N2O2+
SMILES:   OC(C[NH+]1CCN(CC1)C(O)CC)C
InChI:   InChI=1/C10H22N2O2/c1-3-10(14)12-6-4-11(5-7-12)8-9(2)13/h9-10,13-14H,3-8H2,1-2H3/p+1/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.306 g/mol  logS: 0.15739  SlogP: -1.7039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080292  Sterimol/B1: 2.82347  Sterimol/B2: 3.37809  Sterimol/B3: 3.47667
  Sterimol/B4: 4.31526  Sterimol/L: 14.5795 
 
 Surface and Volume Properties
  Accessible surface: 447.613  Positive charged surface: 372.169  Negative charged surface: 75.444  Volume: 217.625
  Hydrophobic surface: 315.854  Hydrophilic surface: 131.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs03461972
PUBCHEM-ZINC05960544