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PUBCHEM-ZINC02384832

 MMsINC code: MMs02886417
Type: Ionized
Formula: C13H24NO5-
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)/p-1/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=-4.0063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.337 g/mol  logS: -2.31665  SlogP: 0.4267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140023  Sterimol/B1: 2.08339  Sterimol/B2: 3.2347  Sterimol/B3: 4.9332
  Sterimol/B4: 8.08887  Sterimol/L: 13.3918 
 
 Surface and Volume Properties
  Accessible surface: 532.114  Positive charged surface: 351.559  Negative charged surface: 180.556  Volume: 276.5
  Hydrophobic surface: 303.328  Hydrophilic surface: 228.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02886416
PUBCHEM-ZINC02384832