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PUBCHEM-ZINC06068155

 MMsINC code: MMs03521096
Type: Neutral
Formula: C12H22NO4+
SMILES:   OC(C(C(=O)CCC=C)C(O)=O)C[N+](C)(C)C
InChI:   InChI=1/C12H21NO4/c1-5-6-7-9(14)11(12(16)17)10(15)8-13(2,3)4/h5,10-11,15H,1,6-8H2,2-4H3/p+1/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=57.9636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -0.12615  SlogP: 0.2896  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0759882  Sterimol/B1: 1.969  Sterimol/B2: 3.63642  Sterimol/B3: 4.61744
  Sterimol/B4: 4.99  Sterimol/L: 15.6968 
 
 Surface and Volume Properties
  Accessible surface: 482.911  Positive charged surface: 367.85  Negative charged surface: 115.061  Volume: 247
  Hydrophobic surface: 260.148  Hydrophilic surface: 222.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs03521097
PUBCHEM-ZINC06068155