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PUBCHEM-ZINC04203216

 MMsINC code: MMs03099514
Type: Ionized
Formula: C10H21N2O3+
SMILES:   O1CCN(CC1C[NH3+])C(OC(C)(C)C)=O
InChI:   InChI=1/C10H20N2O3/c1-10(2,3)15-9(13)12-4-5-14-8(6-11)7-12/h8H,4-7,11H2,1-3H3/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.289 g/mol  logS: -0.67402  SlogP: -0.1358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921056  Sterimol/B1: 2.47846  Sterimol/B2: 2.53975  Sterimol/B3: 4.72353
  Sterimol/B4: 5.46206  Sterimol/L: 13.9235 
 
 Surface and Volume Properties
  Accessible surface: 460.249  Positive charged surface: 391.646  Negative charged surface: 68.6028  Volume: 224.25
  Hydrophobic surface: 308.134  Hydrophilic surface: 152.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03099513
PUBCHEM-ZINC04203216