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NCID-ZINC04897311

 MMsINC code: MMs02414325
Type: Neutral
Formula: C19H22O3
SMILES:   O1c2cc(O)c(cc2C=CC1=O)C\C=C(\CCC=C(C)C)/C
InChI:   InChI=1/C19H22O3/c1-13(2)5-4-6-14(3)7-8-15-11-16-9-10-19(21)22-18(16)12-17(15)20/h5,7,9-12,20H,4,6,8H2,1-3H3/b14-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.382 g/mol  logS: -6.08187  SlogP: 4.55957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120526  Sterimol/B1: 2.45896  Sterimol/B2: 3.05518  Sterimol/B3: 5.7285
  Sterimol/B4: 7.55154  Sterimol/L: 16.6458 
 
 Surface and Volume Properties
  Accessible surface: 567.515  Positive charged surface: 350.633  Negative charged surface: 216.882  Volume: 308.875
  Hydrophobic surface: 454.266  Hydrophilic surface: 113.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.