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PUBCHEM-ZINC02562450

 MMsINC code: MMs02901552
Type: Neutral
Formula: C12H23NO5
SMILES:   O(C(C)(C)C)C(=O)NC(C(C)C)C(O)CC(O)=O
InChI:   InChI=1/C12H23NO5/c1-7(2)10(8(14)6-9(15)16)13-11(17)18-12(3,4)5/h7-8,10,14H,6H2,1-5H3,(H,13,17)(H,15,16)/t8-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=36.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.318 g/mol  logS: -1.22753  SlogP: 1.3713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102034  Sterimol/B1: 2.51766  Sterimol/B2: 3.0553  Sterimol/B3: 3.79911
  Sterimol/B4: 8.05117  Sterimol/L: 13.4258 
 
 Surface and Volume Properties
  Accessible surface: 493.376  Positive charged surface: 333.108  Negative charged surface: 160.268  Volume: 259.375
  Hydrophobic surface: 261.069  Hydrophilic surface: 232.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs02901553
PUBCHEM-ZINC02562450