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PUBCHEM-ZINC04655196

 MMsINC code: MMs03147561
Type: Neutral
Formula: C19H24O3
SMILES:   OC1C2C(C3CCC(=O)C3(C1)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3/t13-,14+,15-,17+,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.398 g/mol  logS: -3.12228  SlogP: 2.8342  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.241187  Sterimol/B1: 2.44037  Sterimol/B2: 3.1354  Sterimol/B3: 5.21357
  Sterimol/B4: 5.43506  Sterimol/L: 13.8181 
 
 Surface and Volume Properties
  Accessible surface: 481.223  Positive charged surface: 311.052  Negative charged surface: 170.171  Volume: 294.5
  Hydrophobic surface: 338.637  Hydrophilic surface: 142.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.