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NCID-ZINC05765768

 MMsINC code: MMs02496612
Type: Neutral
Formula: C22H26O8
SMILES:   O1C(CC2(C3CCCC4(OC4)C3(COC(=O)C)C(=O)C(O)C2C)C1=O)c1ccoc1
InChI:   InChI=1/C22H26O8/c1-12-17(24)18(25)22(11-28-13(2)23)16(4-3-6-20(22)10-29-20)21(12)8-15(30-19(21)26)14-5-7-27-9-14/h5,7,9,12,15-17,24H,3-4,6,8,10-11H2,1-2H3/t12-,15+,16+,17+,20+,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.442 g/mol  logS: -3.51008  SlogP: 2.0478  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.344143  Sterimol/B1: 2.50299  Sterimol/B2: 2.87346  Sterimol/B3: 6.98446
  Sterimol/B4: 9.36069  Sterimol/L: 15.1445 
 
 Surface and Volume Properties
  Accessible surface: 599.75  Positive charged surface: 339.566  Negative charged surface: 260.184  Volume: 372.75
  Hydrophobic surface: 449.004  Hydrophilic surface: 150.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.