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PUBCHEM-ZINC04655100

 MMsINC code: MMs03147492
Type: Neutral
Formula: C18H22O3
SMILES:   OC1C2(C(CC1=O)C1C(CC2)c2c(cc(O)cc2)CC1)C
InChI:   InChI=1/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3/t13-,14+,15+,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.371 g/mol  logS: -4.02812  SlogP: 2.78817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106974  Sterimol/B1: 2.15965  Sterimol/B2: 4.05265  Sterimol/B3: 4.11335
  Sterimol/B4: 4.94872  Sterimol/L: 14.7144 
 
 Surface and Volume Properties
  Accessible surface: 477.99  Positive charged surface: 321.605  Negative charged surface: 156.384  Volume: 277.875
  Hydrophobic surface: 327.569  Hydrophilic surface: 150.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.