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PEPTECH-ZINC04240320

 MMsINC code: MMs02617008
Type: Ionized
Formula: C17H24NO5-
SMILES:   O(Cc1ccccc1)C(C(NC(OC(C)(C)C)=O)CC(=O)[O-])C
InChI:   InChI=1/C17H25NO5/c1-12(22-11-13-8-6-5-7-9-13)14(10-15(19)20)18-16(21)23-17(2,3)4/h5-9,12,14H,10-11H2,1-4H3,(H,18,21)(H,19,20)/p-1/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.381 g/mol  logS: -3.19752  SlogP: 1.8914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547178  Sterimol/B1: 2.18262  Sterimol/B2: 3.25899  Sterimol/B3: 3.92892
  Sterimol/B4: 6.86517  Sterimol/L: 17.7233 
 
 Surface and Volume Properties
  Accessible surface: 588.731  Positive charged surface: 365.484  Negative charged surface: 223.247  Volume: 320.625
  Hydrophobic surface: 422.038  Hydrophilic surface: 166.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02617007
PEPTECH-ZINC04240320