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NCID-ZINC05641816

 MMsINC code: MMs02482526
Type: Neutral
Formula: C23H30O7
SMILES:   O1CC12C1OC3C=C(CCC3(COC(=O)C(C)=C)C2(C)C(OC(=O)C(C)=C)C1O)C
InChI:   InChI=1/C23H30O7/c1-12(2)19(25)27-10-22-8-7-14(5)9-15(22)29-18-16(24)17(30-20(26)13(3)4)21(22,6)23(18)11-28-23/h9,15-18,24H,1,3,7-8,10-11H2,2,4-6H3/t15-,16-,17+,18-,21-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.486 g/mol  logS: -3.57369  SlogP: 2.2373  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.323299  Sterimol/B1: 2.07295  Sterimol/B2: 2.68303  Sterimol/B3: 6.4461
  Sterimol/B4: 9.7702  Sterimol/L: 15.634 
 
 Surface and Volume Properties
  Accessible surface: 629.471  Positive charged surface: 375.028  Negative charged surface: 254.443  Volume: 396.625
  Hydrophobic surface: 427.257  Hydrophilic surface: 202.214
 
 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.