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NCID-ZINC05601461

 MMsINC code: MMs02479385
Type: Neutral
Formula: C25H30O5
SMILES:   Oc1cc(O)c2c(cc3c(C(=O)CC(O)(C3)C)c2O)c1C\C=C(/CCC=C(C)C)\C
InChI:   InChI=1/C25H30O5/c1-14(2)6-5-7-15(3)8-9-17-18-10-16-12-25(4,30)13-21(28)22(16)24(29)23(18)20(27)11-19(17)26/h6,8,10-11,26-27,29-30H,5,7,9,12-13H2,1-4H3/b15-8+/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.51 g/mol  logS: -6.3451  SlogP: 5.07164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171265  Sterimol/B1: 2.44855  Sterimol/B2: 4.2851  Sterimol/B3: 7.20695
  Sterimol/B4: 7.2878  Sterimol/L: 16.9471 
 
 Surface and Volume Properties
  Accessible surface: 693.523  Positive charged surface: 454.382  Negative charged surface: 229.709  Volume: 408.25
  Hydrophobic surface: 490.799  Hydrophilic surface: 202.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.