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PUBCHEM-ZINC06482555

 MMsINC code: MMs03758928
Type: Ionized
Formula: C7H14NO4+
SMILES:   OC1C(O)C([NH3+])CC1C(OC)=O
InChI:   InChI=1/C7H13NO4/c1-12-7(11)3-2-4(8)6(10)5(3)9/h3-6,9-10H,2,8H2,1H3/p+1/t3-,4-,5+,6-/m0/s1

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Potential Energy
Epot(MMFF94)=21.5068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.192 g/mol  logS: 0.63231  SlogP: -2.4884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11548  Sterimol/B1: 2.73874  Sterimol/B2: 2.85749  Sterimol/B3: 3.20694
  Sterimol/B4: 4.9275  Sterimol/L: 10.6785 
 
 Surface and Volume Properties
  Accessible surface: 357.694  Positive charged surface: 300.122  Negative charged surface: 57.572  Volume: 161.5
  Hydrophobic surface: 194.199  Hydrophilic surface: 163.495
 
 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:


MMs03758927
PUBCHEM-ZINC06482555