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IBS-ZINC04730291

 MMsINC code: MMs01890287
Type: Neutral
Formula: C20H20O2
SMILES:   OC=1c2c(cccc2)C(=O)C=1c1c(C)c(C)c(C)c(C)c1C
InChI:   InChI=1/C20H20O2/c1-10-11(2)13(4)17(14(5)12(10)3)18-19(21)15-8-6-7-9-16(15)20(18)22/h6-9,21H,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.378 g/mol  logS: -6.13918  SlogP: 4.8513  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104381  Sterimol/B1: 4.20323  Sterimol/B2: 4.24191  Sterimol/B3: 4.75655
  Sterimol/B4: 4.75788  Sterimol/L: 14.8098 
 
 Surface and Volume Properties
  Accessible surface: 524.369  Positive charged surface: 299.818  Negative charged surface: 224.551  Volume: 301
  Hydrophobic surface: 457.656  Hydrophilic surface: 66.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01890288
IBS-ZINC04730291