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PUBCHEM-ZINC04530831

 MMsINC code: MMs03129659
Type: Neutral
Formula: C15H21NO6
SMILES:   O1C(C(O)CO)C(OC)C(NC(=O)c2ccccc2)C1OC
InChI:   InChI=1/C15H21NO6/c1-20-13-11(15(21-2)22-12(13)10(18)8-17)16-14(19)9-6-4-3-5-7-9/h3-7,10-13,15,17-18H,8H2,1-2H3,(H,16,19)/t10-,11+,12-,13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.334 g/mol  logS: -1.58342  SlogP: -0.4755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147385  Sterimol/B1: 2.20279  Sterimol/B2: 2.88393  Sterimol/B3: 4.99012
  Sterimol/B4: 8.62581  Sterimol/L: 15.1941 
 
 Surface and Volume Properties
  Accessible surface: 557.951  Positive charged surface: 415.923  Negative charged surface: 142.029  Volume: 292.875
  Hydrophobic surface: 436.23  Hydrophilic surface: 121.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.