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NCID-ZINC01611566

 MMsINC code: MMs02262179
Type: Neutral
Formula: C21H24O7
SMILES:   O1c2c(cc3OCOc3c2)C(CC1(OC)C)c1c(OC)cc(OC)cc1OC
InChI:   InChI=1/C21H24O7/c1-21(25-5)10-14(13-8-16-17(27-11-26-16)9-15(13)28-21)20-18(23-3)6-12(22-2)7-19(20)24-4/h6-9,14H,10-11H2,1-5H3/t14-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.416 g/mol  logS: -4.09541  SlogP: 3.7181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.352137  Sterimol/B1: 2.53381  Sterimol/B2: 3.00371  Sterimol/B3: 7.48389
  Sterimol/B4: 9.4375  Sterimol/L: 14.6537 
 
 Surface and Volume Properties
  Accessible surface: 628.722  Positive charged surface: 515.333  Negative charged surface: 113.39  Volume: 360.625
  Hydrophobic surface: 532.944  Hydrophilic surface: 95.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.