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PEPTECH-ZINC02385930

 MMsINC code: MMs02616400
Type: Ionized
Formula: C11H16NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(CC#C)CC(=O)[O-]
InChI:   InChI=1/C11H17NO4/c1-5-6-8(7-9(13)14)12-10(15)16-11(2,3)4/h1,8H,6-7H2,2-4H3,(H,12,15)(H,13,14)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.351688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.252 g/mol  logS: -1.76034  SlogP: 0.043008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13394  Sterimol/B1: 2.31752  Sterimol/B2: 4.20835  Sterimol/B3: 4.89627
  Sterimol/B4: 6.68839  Sterimol/L: 11.8091 
 
 Surface and Volume Properties
  Accessible surface: 461.07  Positive charged surface: 269.671  Negative charged surface: 191.399  Volume: 226.25
  Hydrophobic surface: 277.884  Hydrophilic surface: 183.186
 
 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:


MMs02616399
PEPTECH-ZINC02385930