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PEPTECH-ZINC02385930

 MMsINC code: MMs02616399
Type: Neutral
Formula: C11H17NO4
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)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=21.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.26 g/mol  logS: -1.49989  SlogP: 1.37771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10886  Sterimol/B1: 2.10368  Sterimol/B2: 3.59592  Sterimol/B3: 4.75458
  Sterimol/B4: 6.42648  Sterimol/L: 12.2827 
 
 Surface and Volume Properties
  Accessible surface: 451.645  Positive charged surface: 287.369  Negative charged surface: 164.276  Volume: 225.375
  Hydrophobic surface: 264.417  Hydrophilic surface: 187.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02616400
PEPTECH-ZINC02385930