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PEPTECH-ZINC02386815

 MMsINC code: MMs02616450
Type: Neutral
Formula: C11H20N2O5
SMILES:   O(C(C)(C)C)C(=O)NC(CCC(=O)N)CC(O)=O
InChI:   InChI=1/C11H20N2O5/c1-11(2,3)18-10(17)13-7(6-9(15)16)4-5-8(12)14/h7H,4-6H2,1-3H3,(H2,12,14)(H,13,17)(H,15,16)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=7.87666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.29 g/mol  logS: -1.06157  SlogP: 0.6199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105212  Sterimol/B1: 2.17132  Sterimol/B2: 4.51875  Sterimol/B3: 6.14498
  Sterimol/B4: 6.40365  Sterimol/L: 12.4196 
 
 Surface and Volume Properties
  Accessible surface: 493.04  Positive charged surface: 343.374  Negative charged surface: 149.666  Volume: 245.5
  Hydrophobic surface: 219.054  Hydrophilic surface: 273.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02616451
PEPTECH-ZINC02386815