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PEPTECH-ZINC04242009

 MMsINC code: MMs02617565
Type: Ionized
Formula: C10H16NO4-
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)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=27.1717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.241 g/mol  logS: -1.70656  SlogP: 0.0396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114231  Sterimol/B1: 2.48556  Sterimol/B2: 3.04198  Sterimol/B3: 4.02948
  Sterimol/B4: 6.23897  Sterimol/L: 12.4552 
 
 Surface and Volume Properties
  Accessible surface: 440.448  Positive charged surface: 283.972  Negative charged surface: 156.476  Volume: 211.125
  Hydrophobic surface: 245.674  Hydrophilic surface: 194.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02617564
PEPTECH-ZINC04242009