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NCID-ZINC05181839

 MMsINC code: MMs02446656
Type: Neutral
Formula: C26H31NO7
SMILES:   O1C(OCC1C(NC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C1OC(OC1)(C)C)(C)C
InChI:   InChI=1/C26H31NO7/c1-25(2)30-15-19(33-25)21(27-23(28)17-11-7-5-8-12-17)22(20-16-31-26(3,4)34-20)32-24(29)18-13-9-6-10-14-18/h5-14,19-22H,15-16H2,1-4H3,(H,27,28)/t19-,20+,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.534 g/mol  logS: -5.99608  SlogP: 3.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124118  Sterimol/B1: 2.32435  Sterimol/B2: 4.03216  Sterimol/B3: 4.58291
  Sterimol/B4: 12.0795  Sterimol/L: 18.3623 
 
 Surface and Volume Properties
  Accessible surface: 754  Positive charged surface: 468.677  Negative charged surface: 285.323  Volume: 448.125
  Hydrophobic surface: 616.825  Hydrophilic surface: 137.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.