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ENAMINE-ZINC05072704

 MMsINC code: MMs01583814
Type: Tautomer
Formula: C19H16O2
SMILES:   OC=1/C(/CCC=1C(=O)c1ccccc1)=C/c1ccccc1
InChI:   InChI=1/C19H16O2/c20-18(15-9-5-2-6-10-15)17-12-11-16(19(17)21)13-14-7-3-1-4-8-14/h1-10,13,21H,11-12H2/b16-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.335 g/mol  logS: -4.07527  SlogP: 4.5588  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0285941  Sterimol/B1: 2.65909  Sterimol/B2: 2.93419  Sterimol/B3: 3.15106
  Sterimol/B4: 5.91524  Sterimol/L: 16.378 
 
 Surface and Volume Properties
  Accessible surface: 515.733  Positive charged surface: 283.702  Negative charged surface: 232.031  Volume: 279.125
  Hydrophobic surface: 452.533  Hydrophilic surface: 63.2
 
 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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Parent related molecule:


MMs01583813
ENAMINE-ZINC05072704