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PUBCHEM-ZINC05197915

 MMsINC code: MMs03223328
Type: Neutral
Formula: C12H23NO4
SMILES:   O1CC(NC(CC(C)C)C(O)=O)C(O)(CC1)C
InChI:   InChI=1/C12H23NO4/c1-8(2)6-9(11(14)15)13-10-7-17-5-4-12(10,3)16/h8-10,13,16H,4-7H2,1-3H3,(H,14,15)/t9-,10-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=78.4606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -1.53066  SlogP: 0.6152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150923  Sterimol/B1: 1.969  Sterimol/B2: 3.42779  Sterimol/B3: 5.07814
  Sterimol/B4: 6.5752  Sterimol/L: 12.7409 
 
 Surface and Volume Properties
  Accessible surface: 460.023  Positive charged surface: 336.764  Negative charged surface: 123.259  Volume: 243.125
  Hydrophobic surface: 277.891  Hydrophilic surface: 182.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.