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NCID-ZINC04098465

 MMsINC code: MMs02382722
Type: Neutral
Formula: C25H30O5
SMILES:   O(C\C=C(/CCC=C(C)C)\C)c1cc(O)c2c(c1)cc1c(C(=O)CC(O)(C1)C)c2O
InChI:   InChI=1/C25H30O5/c1-15(2)6-5-7-16(3)8-9-30-19-11-17-10-18-13-25(4,29)14-21(27)23(18)24(28)22(17)20(26)12-19/h6,8,10-12,26,28-29H,5,7,9,13-14H2,1-4H3/b16-8+/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.51 g/mol  logS: -6.0955  SlogP: 5.20237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021321  Sterimol/B1: 2.49111  Sterimol/B2: 3.24291  Sterimol/B3: 3.77622
  Sterimol/B4: 8.02941  Sterimol/L: 21.4308 
 
 Surface and Volume Properties
  Accessible surface: 721.991  Positive charged surface: 467.462  Negative charged surface: 244.292  Volume: 407
  Hydrophobic surface: 530.737  Hydrophilic surface: 191.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.