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IBS-ZINC00138775

MMsINC code: MMs01730671

Type: Neutral
Formula: C19H18O4
SMILES:   o1c2c(cc1CC(=O)c1cc(CC)c(OC)cc1O)cccc2
InChI:   InChI=1/C19H18O4/c1-3-12-9-15(17(21)11-19(12)22-2)16(20)10-14-8-13-6-4-5-7-18(13)23-14/h4-9,11,21H,3,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.7957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.349 g/mol  logS: -5.48153  SlogP: 4.13474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508336  Sterimol/B1: 2.4128  Sterimol/B2: 3.31724  Sterimol/B3: 4.50801
  Sterimol/B4: 7.2021  Sterimol/L: 17.9694 
 
 Surface and Volume Properties
  Accessible surface: 576.281  Positive charged surface: 380.225  Negative charged surface: 190.205  Volume: 302.125
  Hydrophobic surface: 475.11  Hydrophilic surface: 101.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.