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BACHEM-ZINC02560007

 MMsINC code: MMs00483782
Type: Neutral
Formula: C17H25NO5
SMILES:   O(Cc1ccccc1)C(C(N(C(OC(C)(C)C)=O)C)C(O)=O)C
InChI:   InChI=1/C17H25NO5/c1-12(22-11-13-9-7-6-8-10-13)14(15(19)20)18(5)16(21)23-17(2,3)4/h6-10,12,14H,11H2,1-5H3,(H,19,20)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.389 g/mol  logS: -2.94916  SlogP: 3.1782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130209  Sterimol/B1: 2.24  Sterimol/B2: 4.42581  Sterimol/B3: 5.55652
  Sterimol/B4: 6.30756  Sterimol/L: 15.6345 
 
 Surface and Volume Properties
  Accessible surface: 590.058  Positive charged surface: 390.604  Negative charged surface: 199.454  Volume: 324.25
  Hydrophobic surface: 429.311  Hydrophilic surface: 160.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00483783
BACHEM-ZINC02560007