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PUBCHEM-ZINC03871018

 MMsINC code: MMs03080132
Type: Neutral
Formula: C18H24O3
SMILES:   OC1CCC2C3C(CCC12C)c1c(CC3)c(O)c(O)cc1
InChI:   InChI=1/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14-,16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.387 g/mol  logS: -3.54299  SlogP: 3.31477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136173  Sterimol/B1: 1.969  Sterimol/B2: 3.7208  Sterimol/B3: 4.97763
  Sterimol/B4: 5.75313  Sterimol/L: 14.4176 
 
 Surface and Volume Properties
  Accessible surface: 489.461  Positive charged surface: 356.81  Negative charged surface: 132.652  Volume: 283.625
  Hydrophobic surface: 340.252  Hydrophilic surface: 149.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.