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NCID-ZINC05217245

 MMsINC code: MMs02449727
Type: Neutral
Formula: C26H32O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1OC)CC1C(COC1=O)Cc1cc(OC)c(O)c
c1
InChI:   InChI=1/C26H32O11/c1-33-19-9-13(3-5-17(19)28)7-15-12-35-25(32)16(15)8-14-4-6-18(20(10-14)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3/t15-,16-,21+,22-,23-,24-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.531 g/mol  logS: -2.79034  SlogP: 0.16244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402406  Sterimol/B1: 2.63689  Sterimol/B2: 5.10065  Sterimol/B3: 5.22482
  Sterimol/B4: 6.76594  Sterimol/L: 21.4491 
 
 Surface and Volume Properties
  Accessible surface: 803.031  Positive charged surface: 602.773  Negative charged surface: 200.258  Volume: 464.875
  Hydrophobic surface: 527.596  Hydrophilic surface: 275.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.