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PUBCHEM-ZINC02386865

 MMsINC code: MMs02886569
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6266 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: 0.160932  Sterimol/B1: 2.25429  Sterimol/B2: 4.29328  Sterimol/B3: 6.23774
  Sterimol/B4: 6.71791  Sterimol/L: 15.2004 
 
 Surface and Volume Properties
  Accessible surface: 601.676  Positive charged surface: 364.204  Negative charged surface: 237.472  Volume: 323.125
  Hydrophobic surface: 418.189  Hydrophilic surface: 183.487
 
 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:


MMs02886568
PUBCHEM-ZINC02386865