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NCID-ZINC05742900

 MMsINC code: MMs02493764
Type: Neutral
Formula: C19H20O2
SMILES:   OC(=O)C(C)C1c2c(CCC1c1ccccc1)cccc2
InChI:   InChI=1/C19H20O2/c1-13(19(20)21)18-16-10-6-5-9-15(16)11-12-17(18)14-7-3-2-4-8-14/h2-10,13,17-18H,11-12H2,1H3,(H,20,21)/t13-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.367 g/mol  logS: -4.40392  SlogP: 4.22087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149487  Sterimol/B1: 3.16338  Sterimol/B2: 3.21255  Sterimol/B3: 4.33789
  Sterimol/B4: 6.31649  Sterimol/L: 14.2656 
 
 Surface and Volume Properties
  Accessible surface: 471.763  Positive charged surface: 295.191  Negative charged surface: 176.572  Volume: 280.25
  Hydrophobic surface: 393.96  Hydrophilic surface: 77.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02493765
NCID-ZINC05742900