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OTAVA-ZINC00070803

 MMsINC code: MMs02553733
Type: Neutral
Formula: C18H18O3
SMILES:   O(C(=O)\C=C\c1ccc(OC)cc1)c1ccc(cc1)CC
InChI:   InChI=1/C18H18O3/c1-3-14-4-11-17(12-5-14)21-18(19)13-8-15-6-9-16(20-2)10-7-15/h4-13H,3H2,1-2H3/b13-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.339 g/mol  logS: -5.04428  SlogP: 3.87637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251329  Sterimol/B1: 2.66389  Sterimol/B2: 2.77159  Sterimol/B3: 4.103
  Sterimol/B4: 5.05395  Sterimol/L: 20.4416 
 
 Surface and Volume Properties
  Accessible surface: 567.527  Positive charged surface: 348.014  Negative charged surface: 219.512  Volume: 287.375
  Hydrophobic surface: 498.738  Hydrophilic surface: 68.789
 
 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.