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PUBCHEM-ZINC05883779

 MMsINC code: MMs03427657
Type: Ionized
Formula: C8H16NO3+
SMILES:   OC1C([NH3+])C(O)CCC1C(=O)C
InChI:   InChI=1/C8H15NO3/c1-4(10)5-2-3-6(11)7(9)8(5)12/h5-8,11-12H,2-3,9H2,1H3/p+1/t5-,6+,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=21.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.22 g/mol  logS: 0.5  SlogP: -1.6823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162169  Sterimol/B1: 2.76428  Sterimol/B2: 3.39827  Sterimol/B3: 3.68545
  Sterimol/B4: 4.6918  Sterimol/L: 10.8715 
 
 Surface and Volume Properties
  Accessible surface: 357.06  Positive charged surface: 273.237  Negative charged surface: 83.8227  Volume: 169.25
  Hydrophobic surface: 199.572  Hydrophilic surface: 157.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03427656
PUBCHEM-ZINC05883779