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PEPTECH-ZINC02575667

 MMsINC code: MMs02616817
Type: Ionized
Formula: C13H18NO4S-
SMILES:   s1cccc1CC(NC(OC(C)(C)C)=O)CC(=O)[O-]
InChI:   InChI=1/C13H19NO4S/c1-13(2,3)18-12(17)14-9(8-11(15)16)7-10-5-4-6-19-10/h4-6,9H,7-8H2,1-3H3,(H,14,17)(H,15,16)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=2.76412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.356 g/mol  logS: -2.59581  SlogP: 1.32387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166104  Sterimol/B1: 3.69147  Sterimol/B2: 3.69695  Sterimol/B3: 4.83517
  Sterimol/B4: 7.20153  Sterimol/L: 11.7071 
 
 Surface and Volume Properties
  Accessible surface: 506.246  Positive charged surface: 292.386  Negative charged surface: 213.86  Volume: 268.5
  Hydrophobic surface: 341.804  Hydrophilic surface: 164.442
 
 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:


MMs02616816
PEPTECH-ZINC02575667