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IBS-ZINC02159843

 MMsINC code: MMs01797440
Type: Neutral
Formula: C18H24O2
SMILES:   OC1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15+,16-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.388 g/mol  logS: -4.21839  SlogP: 3.60917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252852  Sterimol/B1: 3.08235  Sterimol/B2: 3.35172  Sterimol/B3: 4.82653
  Sterimol/B4: 5.24545  Sterimol/L: 13.0667 
 
 Surface and Volume Properties
  Accessible surface: 466.244  Positive charged surface: 334.98  Negative charged surface: 131.265  Volume: 273.75
  Hydrophobic surface: 360.522  Hydrophilic surface: 105.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.