MMsINC Database Search


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MMsINC code: MMs02044440

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(cc(OCC(OCC)=O)cc2)C(C)=C(c2ccccc2)C1=O

InChI:

InChI=1/C20H18O5/c1-3-23-18(21)12-24-15-9-10-17-16(11-15)13(2)19(20(22)25-17)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.056 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.66465	SlogP: 3.4782	Reactive groups: 1

Topological Properties
Globularity: 0.0206767	Sterimol/B1: 3.14275	Sterimol/B2: 3.19374	Sterimol/B3: 3.41163
Sterimol/B4: 5.46948	Sterimol/L: 20.715

Surface and Volume Properties
Accessible surface: 616.809	Positive charged surface: 367.478	Negative charged surface: 249.331	Volume: 323.125
Hydrophobic surface: 484.358	Hydrophilic surface: 132.451

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.