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PEPTECH-ZINC04241534

 MMsINC code: MMs02617325
Type: Ionized
Formula: C15H20NO4S-
SMILES:   s1cccc1CC1CC(N(C1)C(OC(C)(C)C)=O)C(=O)[O-]
InChI:   InChI=1/C15H21NO4S/c1-15(2,3)20-14(19)16-9-10(8-12(16)13(17)18)7-11-5-4-6-21-11/h4-6,10,12H,7-9H2,1-3H3,(H,17,18)/p-1/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.394 g/mol  logS: -3.03484  SlogP: 1.66607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127492  Sterimol/B1: 2.72518  Sterimol/B2: 4.96714  Sterimol/B3: 5.21283
  Sterimol/B4: 6.9557  Sterimol/L: 13.216 
 
 Surface and Volume Properties
  Accessible surface: 551.141  Positive charged surface: 319.911  Negative charged surface: 231.23  Volume: 294.375
  Hydrophobic surface: 407.646  Hydrophilic surface: 143.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02617324
PEPTECH-ZINC04241534