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PEPTECH-ZINC04242009

 MMsINC code: MMs02617564
Type: Neutral
Formula: C10H17NO4
SMILES:   O(C(C)(C)C)C(=O)NC(C(O)=O)C1CC1
InChI:   InChI=1/C10H17NO4/c1-10(2,3)15-9(14)11-7(8(12)13)6-4-5-6/h6-7H,4-5H2,1-3H3,(H,11,14)(H,12,13)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=39.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.249 g/mol  logS: -1.44611  SlogP: 1.3743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914616  Sterimol/B1: 2.13455  Sterimol/B2: 3.07277  Sterimol/B3: 4.55773
  Sterimol/B4: 5.46855  Sterimol/L: 13.2992 
 
 Surface and Volume Properties
  Accessible surface: 445.255  Positive charged surface: 297.219  Negative charged surface: 148.036  Volume: 207.875
  Hydrophobic surface: 232.798  Hydrophilic surface: 212.457
 
 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


MMs02617565
PEPTECH-ZINC04242009