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IBS-ZINC00549508

 MMsINC code: MMs01753638
Type: Neutral
Formula: C19H18O3
SMILES:   o1cccc1\C=C\1/CCC\C(=C/c2ccc(OC)cc2)\C/1=O
InChI:   InChI=1/C19H18O3/c1-21-17-9-7-14(8-10-17)12-15-4-2-5-16(19(15)20)13-18-6-3-11-22-18/h3,6-13H,2,4-5H2,1H3/b15-12+,16-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.35 g/mol  logS: -4.71836  SlogP: 4.5082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0614939  Sterimol/B1: 2.62292  Sterimol/B2: 4.36587  Sterimol/B3: 4.48062
  Sterimol/B4: 4.93724  Sterimol/L: 17.2774 
 
 Surface and Volume Properties
  Accessible surface: 549.311  Positive charged surface: 352.523  Negative charged surface: 196.788  Volume: 294.625
  Hydrophobic surface: 514.412  Hydrophilic surface: 34.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.