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CHEMBRIDGE-ZINC00388779

 MMsINC code: MMs00611951
Type: Neutral
Formula: C16H18O3
SMILES:   O1c2c(ccc(OCC=C(C)C)c2)C(C)=C(C)C1=O
InChI:   InChI=1/C16H18O3/c1-10(2)7-8-18-13-5-6-14-11(3)12(4)16(17)19-15(14)9-13/h5-7,9H,8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.317 g/mol  logS: -4.32576  SlogP: 3.744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022185  Sterimol/B1: 2.07871  Sterimol/B2: 2.80069  Sterimol/B3: 3.38966
  Sterimol/B4: 6.37928  Sterimol/L: 16.6474 
 
 Surface and Volume Properties
  Accessible surface: 512.446  Positive charged surface: 310.015  Negative charged surface: 202.431  Volume: 262
  Hydrophobic surface: 423.501  Hydrophilic surface: 88.945
 
 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.