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NCID-ZINC01607664

 MMsINC code: MMs02259366
Type: Neutral
Formula: C25H30O4
SMILES:   Oc1c(C2C=C(CCC2C(C)C)C)c(O)cc(O)c1C(=O)CCc1ccccc1
InChI:   InChI=1/C25H30O4/c1-15(2)18-11-9-16(3)13-19(18)23-21(27)14-22(28)24(25(23)29)20(26)12-10-17-7-5-4-6-8-17/h4-8,13-15,18-19,27-29H,9-12H2,1-3H3/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.511 g/mol  logS: -5.98135  SlogP: 5.71477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726969  Sterimol/B1: 2.16865  Sterimol/B2: 3.38158  Sterimol/B3: 4.73764
  Sterimol/B4: 8.57939  Sterimol/L: 19.049 
 
 Surface and Volume Properties
  Accessible surface: 677.782  Positive charged surface: 450.515  Negative charged surface: 227.267  Volume: 398.75
  Hydrophobic surface: 520.661  Hydrophilic surface: 157.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.