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NCID-ZINC05665273

 MMsINC code: MMs02485723
Type: Neutral
Formula: C23H30O7
SMILES:   O1C(\C=C\C=C\C=C\C2OC3OC(CC)C(O)(C)C3(C)C2O)=C(C)C(OC)=CC1=O
InChI:   InChI=1/C23H30O7/c1-6-18-23(4,26)22(3)20(25)16(29-21(22)30-18)12-10-8-7-9-11-15-14(2)17(27-5)13-19(24)28-15/h7-13,16,18,20-21,25-26H,6H2,1-5H3/b8-7+,11-9+,12-10+/t16-,18-,20+,21+,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.486 g/mol  logS: -4.98557  SlogP: 2.668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249328  Sterimol/B1: 2.36069  Sterimol/B2: 2.58095  Sterimol/B3: 5.14684
  Sterimol/B4: 7.54722  Sterimol/L: 22.7913 
 
 Surface and Volume Properties
  Accessible surface: 725.027  Positive charged surface: 478.207  Negative charged surface: 246.82  Volume: 403.5
  Hydrophobic surface: 522.865  Hydrophilic surface: 202.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.