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NCID-ZINC01632877

 MMsINC code: MMs02277314
Type: Neutral
Formula: C19H16O2
SMILES:   OC(=O)c1ccccc1C(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H16O2/c1-13(16-9-4-5-11-18(16)19(20)21)15-12-6-8-14-7-2-3-10-17(14)15/h2-13H,1H3,(H,20,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.335 g/mol  logS: -5.86376  SlogP: 4.6898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201838  Sterimol/B1: 2.13633  Sterimol/B2: 4.46354  Sterimol/B3: 6.00405
  Sterimol/B4: 6.37783  Sterimol/L: 12.7256 
 
 Surface and Volume Properties
  Accessible surface: 494.134  Positive charged surface: 270.392  Negative charged surface: 212.57  Volume: 275.75
  Hydrophobic surface: 404.566  Hydrophilic surface: 89.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02277315
NCID-ZINC01632877