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PEPTECH-ZINC04240275

 MMsINC code: MMs02617001
Type: Ionized
Formula: C12H22NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(C(CC)C)CC(=O)[O-]
InChI:   InChI=1/C12H23NO4/c1-6-8(2)9(7-10(14)15)13-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)/p-1/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.74604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -2.20574  SlogP: 1.0658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138267  Sterimol/B1: 1.99734  Sterimol/B2: 2.75809  Sterimol/B3: 4.42122
  Sterimol/B4: 8.75915  Sterimol/L: 12.5348 
 
 Surface and Volume Properties
  Accessible surface: 489.634  Positive charged surface: 321.512  Negative charged surface: 168.123  Volume: 249.375
  Hydrophobic surface: 297.234  Hydrophilic surface: 192.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02617000
PEPTECH-ZINC04240275