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NCID-ZINC04706298

 MMsINC code: MMs02394916
Type: Tautomer
Formula: C15H18O2
SMILES:   O=C1/C(/CCCC1C)=C(\O)/Cc1ccccc1
InChI:   InChI=1/C15H18O2/c1-11-6-5-9-13(15(11)17)14(16)10-12-7-3-2-4-8-12/h2-4,7-8,11,16H,5-6,9-10H2,1H3/b14-13+/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.307 g/mol  logS: -2.77219  SlogP: 3.43027  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134252  Sterimol/B1: 2.24777  Sterimol/B2: 2.81914  Sterimol/B3: 4.5464
  Sterimol/B4: 6.51632  Sterimol/L: 12.7173 
 
 Surface and Volume Properties
  Accessible surface: 452.941  Positive charged surface: 304.658  Negative charged surface: 148.282  Volume: 238
  Hydrophobic surface: 395.991  Hydrophilic surface: 56.95
 
 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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Parent related molecule:


MMs02394913
NCID-ZINC04706298