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PUBCHEM-ZINC04978860

 MMsINC code: MMs03187424
Type: Neutral
Formula: C17H21NO5
SMILES:   O1C2C(OC1(C)C)C(O)C=CC2NC(OCc1ccccc1)=O
InChI:   InChI=1/C17H21NO5/c1-17(2)22-14-12(8-9-13(19)15(14)23-17)18-16(20)21-10-11-6-4-3-5-7-11/h3-9,12-15,19H,10H2,1-2H3,(H,18,20)/t12-,13-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.357 g/mol  logS: -3.20445  SlogP: 1.9986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539126  Sterimol/B1: 3.53365  Sterimol/B2: 3.78018  Sterimol/B3: 4.15575
  Sterimol/B4: 5.24624  Sterimol/L: 17.386 
 
 Surface and Volume Properties
  Accessible surface: 570.956  Positive charged surface: 377.771  Negative charged surface: 193.185  Volume: 298.875
  Hydrophobic surface: 400.651  Hydrophilic surface: 170.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.