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IBS-ZINC04084436

MMsINC code: MMs01879165

Type: Neutral
Formula: C18H16O5
SMILES:   O1c2c(ccc(O)c2)C(C)=C(c2cc(OC)ccc2OC)C1=O
InChI:   InChI=1/C18H16O5/c1-10-13-6-4-11(19)8-16(13)23-18(20)17(10)14-9-12(21-2)5-7-15(14)22-3/h4-9,19H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.321 g/mol  logS: -4.6177  SlogP: 3.2591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105261  Sterimol/B1: 2.07772  Sterimol/B2: 3.42773  Sterimol/B3: 5.63777
  Sterimol/B4: 7.02496  Sterimol/L: 15.7391 
 
 Surface and Volume Properties
  Accessible surface: 537.975  Positive charged surface: 361.662  Negative charged surface: 176.313  Volume: 290.25
  Hydrophobic surface: 423.672  Hydrophilic surface: 114.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.