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NCID-ZINC05665205

 MMsINC code: MMs02485673
Type: Neutral
Formula: C22H24O8
SMILES:   O1C(CC2(C3CCCC4(OC4)C3(COC(=O)C)C(=O)C(O)=C2C)C1=O)c1ccoc1
InChI:   InChI=1/C22H24O8/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/h5,7,9,15-16,24H,3-4,6,8,10-11H2,1-2H3/t15-,16-,20+,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.426 g/mol  logS: -3.50593  SlogP: 2.8828  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.400866  Sterimol/B1: 2.54689  Sterimol/B2: 3.05567  Sterimol/B3: 7.20852
  Sterimol/B4: 9.26478  Sterimol/L: 13.1968 
 
 Surface and Volume Properties
  Accessible surface: 601.745  Positive charged surface: 323.302  Negative charged surface: 278.442  Volume: 369.375
  Hydrophobic surface: 441.578  Hydrophilic surface: 160.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.