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PEPTECH-ZINC02562488

 MMsINC code: MMs02616673
Type: Neutral
Formula: C9H17NO4
SMILES:   O(C(C)(C)C)C(=O)NC(CC(O)=O)C
InChI:   InChI=1/C9H17NO4/c1-6(5-7(11)12)10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=7.64274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -1.02653  SlogP: 1.3743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102622  Sterimol/B1: 1.97943  Sterimol/B2: 3.34041  Sterimol/B3: 3.50304
  Sterimol/B4: 6.72119  Sterimol/L: 12.2613 
 
 Surface and Volume Properties
  Accessible surface: 425.762  Positive charged surface: 290.819  Negative charged surface: 134.943  Volume: 200.25
  Hydrophobic surface: 228.295  Hydrophilic surface: 197.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02616674
PEPTECH-ZINC02562488