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PUBCHEM-ZINC02569501

 MMsINC code: MMs02902499
Type: Neutral
Formula: C11H19NO6
SMILES:   O(C(C)(C)C)C(=O)NC(CCCC(O)=O)C(O)=O
InChI:   InChI=1/C11H19NO6/c1-11(2,3)18-10(17)12-7(9(15)16)5-4-6-8(13)14/h7H,4-6H2,1-3H3,(H,12,17)(H,13,14)(H,15,16)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=19.3992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.274 g/mol  logS: -1.0987  SlogP: 1.2192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730418  Sterimol/B1: 2.14671  Sterimol/B2: 3.36259  Sterimol/B3: 4.70534
  Sterimol/B4: 7.49732  Sterimol/L: 14.1186 
 
 Surface and Volume Properties
  Accessible surface: 508.025  Positive charged surface: 333.912  Negative charged surface: 174.113  Volume: 241.5
  Hydrophobic surface: 232.491  Hydrophilic surface: 275.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02902500
PUBCHEM-ZINC02569501