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PUBCHEM-ZINC06017243

 MMsINC code: MMs03493276
Type: Neutral
Formula: C19H16O2
SMILES:   O=C1/C(/CCC1C(=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/h1-10,13,17H,11-12H2/b16-13-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.335 g/mol  logS: -4.29346  SlogP: 3.932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11565  Sterimol/B1: 2.52507  Sterimol/B2: 3.68591  Sterimol/B3: 3.7232
  Sterimol/B4: 8.02048  Sterimol/L: 13.7056 
 
 Surface and Volume Properties
  Accessible surface: 518.009  Positive charged surface: 295.833  Negative charged surface: 222.176  Volume: 279.5
  Hydrophobic surface: 478.678  Hydrophilic surface: 39.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03493277
PUBCHEM-ZINC06017243