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PUBCHEM-ZINC00451353

 MMsINC code: MMs02686310
Type: Neutral
Formula: C18H20O4
SMILES:   O1C(=O)C(=C\C=C\c2ccccc2)C(OC1(C(C)(C)C)C)=O
InChI:   InChI=1/C18H20O4/c1-17(2,3)18(4)21-15(19)14(16(20)22-18)12-8-11-13-9-6-5-7-10-13/h5-12H,1-4H3/b11-8+,14-12-/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.354 g/mol  logS: -5.28744  SlogP: 3.4885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578655  Sterimol/B1: 1.99865  Sterimol/B2: 4.65344  Sterimol/B3: 4.69971
  Sterimol/B4: 5.704  Sterimol/L: 17.0021 
 
 Surface and Volume Properties
  Accessible surface: 547.979  Positive charged surface: 290.53  Negative charged surface: 257.449  Volume: 298.25
  Hydrophobic surface: 401.927  Hydrophilic surface: 146.052
 
 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.