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NCID-ZINC05372751

 MMsINC code: MMs02456523
Type: Neutral
Formula: C29H32O7
SMILES:   O1C2OC(OC2C(O)C(O)C1COC(c1ccccc1)(c1ccccc1)c1ccccc1)(OCC)C
InChI:   InChI=1/C29H32O7/c1-3-32-28(2)35-26-25(31)24(30)23(34-27(26)36-28)19-33-29(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23-27,30-31H,3,19H2,1-2H3/t23-,24+,25+,26-,27+,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.568 g/mol  logS: -6.14711  SlogP: 3.8789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189693  Sterimol/B1: 4.64747  Sterimol/B2: 5.41695  Sterimol/B3: 6.26498
  Sterimol/B4: 6.31589  Sterimol/L: 17.7369 
 
 Surface and Volume Properties
  Accessible surface: 788.443  Positive charged surface: 497.308  Negative charged surface: 291.135  Volume: 472.25
  Hydrophobic surface: 633.803  Hydrophilic surface: 154.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.