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PUBCHEM-ZINC02598925

 MMsINC code: MMs02905675
Type: Neutral
Formula: C13H25NO5
SMILES:   O(C(C)(C)C)C(=O)NC(C(O)CC(O)=O)CC(C)C
InChI:   InChI=1/C13H25NO5/c1-8(2)6-9(10(15)7-11(16)17)14-12(18)19-13(3,4)5/h8-10,15H,6-7H2,1-5H3,(H,14,18)(H,16,17)/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=41.4272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.345 g/mol  logS: -2.0562  SlogP: 1.7614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145594  Sterimol/B1: 1.969  Sterimol/B2: 3.38268  Sterimol/B3: 4.98918
  Sterimol/B4: 7.73366  Sterimol/L: 13.3779 
 
 Surface and Volume Properties
  Accessible surface: 522.636  Positive charged surface: 357.473  Negative charged surface: 165.162  Volume: 273.375
  Hydrophobic surface: 285.995  Hydrophilic surface: 236.641
 
 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


MMs02905676
PUBCHEM-ZINC02598925