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BACHEM-ZINC02539215

 MMsINC code: MMs00483526
Type: Neutral
Formula: C15H21NO5
SMILES:   O(C)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(17)18)9-10-5-7-11(20-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.335 g/mol  logS: -2.69715  SlogP: 2.21557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11398  Sterimol/B1: 2.417  Sterimol/B2: 3.37262  Sterimol/B3: 4.79556
  Sterimol/B4: 8.63247  Sterimol/L: 13.4663 
 
 Surface and Volume Properties
  Accessible surface: 556.329  Positive charged surface: 371.552  Negative charged surface: 184.777  Volume: 285.875
  Hydrophobic surface: 377.97  Hydrophilic surface: 178.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00483527
BACHEM-ZINC02539215