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NCID-ZINC05601459

 MMsINC code: MMs02479384
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.045 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: 0.169336  Sterimol/B1: 2.44884  Sterimol/B2: 3.82035  Sterimol/B3: 6.97723
  Sterimol/B4: 7.06232  Sterimol/L: 17.3486 
 
 Surface and Volume Properties
  Accessible surface: 689.313  Positive charged surface: 445.636  Negative charged surface: 234.245  Volume: 406.25
  Hydrophobic surface: 484.718  Hydrophilic surface: 204.595
 
 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.