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NCID-ZINC01691193

 MMsINC code: MMs02323344
Type: Neutral
Formula: C18H20O2
SMILES:   OC(=O)CC(C(C)c1ccccc1)c1ccccc1C
InChI:   InChI=1/C18H20O2/c1-13-8-6-7-11-16(13)17(12-18(19)20)14(2)15-9-4-3-5-10-15/h3-11,14,17H,12H2,1-2H3,(H,19,20)/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.356 g/mol  logS: -4.30419  SlogP: 4.35702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.392387  Sterimol/B1: 2.06163  Sterimol/B2: 4.88897  Sterimol/B3: 6.00806
  Sterimol/B4: 6.46476  Sterimol/L: 13.0006 
 
 Surface and Volume Properties
  Accessible surface: 486.282  Positive charged surface: 302.08  Negative charged surface: 184.202  Volume: 280.125
  Hydrophobic surface: 386.668  Hydrophilic surface: 99.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02323345
NCID-ZINC01691193