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BACHEM-ZINC02391152

 MMsINC code: MMs00483112
Type: Neutral
Formula: C19H27NO7
SMILES:   O(C(OC(C)(C)C)=O)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C19H27NO7/c1-18(2,3)26-16(23)20-14(15(21)22)11-12-7-9-13(10-8-12)25-17(24)27-19(4,5)6/h7-10,14H,11H2,1-6H3,(H,20,23)(H,21,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.425 g/mol  logS: -4.05138  SlogP: 3.52087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933475  Sterimol/B1: 3.0415  Sterimol/B2: 3.49251  Sterimol/B3: 5.12245
  Sterimol/B4: 8.36335  Sterimol/L: 15.9923 
 
 Surface and Volume Properties
  Accessible surface: 673.493  Positive charged surface: 430.102  Negative charged surface: 243.391  Volume: 363.625
  Hydrophobic surface: 424.999  Hydrophilic surface: 248.494
 
 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


MMs00483113
BACHEM-ZINC02391152