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PEPTECH-ZINC02385909

 MMsINC code: MMs02616375
Type: Ionized
Formula: C11H18NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(CC=C)CC(=O)[O-]
InChI:   InChI=1/C11H19NO4/c1-5-6-8(7-9(13)14)12-10(15)16-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,15)(H,13,14)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=1.48444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.268 g/mol  logS: -1.65137  SlogP: 0.5958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124573  Sterimol/B1: 3.38966  Sterimol/B2: 3.7824  Sterimol/B3: 3.86103
  Sterimol/B4: 7.08846  Sterimol/L: 11.8229 
 
 Surface and Volume Properties
  Accessible surface: 475.298  Positive charged surface: 288.951  Negative charged surface: 186.347  Volume: 230.125
  Hydrophobic surface: 260.831  Hydrophilic surface: 214.467
 
 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:


MMs02616374
PEPTECH-ZINC02385909