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CHEMBRIDGE-ZINC00317729

 MMsINC code: MMs00607995
Type: Neutral
Formula: C17H20O3
SMILES:   O1c2c(ccc(OCC=C(C)C)c2C)C(=CC1=O)CC
InChI:   InChI=1/C17H20O3/c1-5-13-10-16(18)20-17-12(4)15(7-6-14(13)17)19-9-8-11(2)3/h6-8,10H,5,9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.344 g/mol  logS: -4.9845  SlogP: 4.05242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348512  Sterimol/B1: 2.33431  Sterimol/B2: 2.48476  Sterimol/B3: 3.81906
  Sterimol/B4: 7.4885  Sterimol/L: 15.6817 
 
 Surface and Volume Properties
  Accessible surface: 543.084  Positive charged surface: 340.549  Negative charged surface: 202.535  Volume: 282
  Hydrophobic surface: 436.591  Hydrophilic surface: 106.493
 
 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.