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IBS-ZINC00489516

 MMsINC code: MMs01737891
Type: Neutral
Formula: C17H18O5
SMILES:   O1c2c(ccc(OCC(C)=C)c2)C(C)=C(CC(OC)=O)C1=O
InChI:   InChI=1/C17H18O5/c1-10(2)9-21-12-5-6-13-11(3)14(8-16(18)20-4)17(19)22-15(13)7-12/h5-7H,1,8-9H2,2-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.326 g/mol  logS: -3.96464  SlogP: 2.8971  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0429714  Sterimol/B1: 2.13198  Sterimol/B2: 2.59921  Sterimol/B3: 4.46052
  Sterimol/B4: 6.43141  Sterimol/L: 18.6141 
 
 Surface and Volume Properties
  Accessible surface: 558.188  Positive charged surface: 359.359  Negative charged surface: 198.829  Volume: 288.75
  Hydrophobic surface: 425.21  Hydrophilic surface: 132.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.