MMsINC Database Search


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MMsINC code: MMs00623941

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(ccc(OC(=O)CC)c2)C(=O)C(c2ccc(OC)cc2)=C1C

InChI:

InChI=1/C20H18O5/c1-4-18(21)25-15-9-10-16-17(11-15)24-12(2)19(20(16)22)13-5-7-14(23-3)8-6-13/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4476 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.17111	SlogP: 4.0169	Reactive groups: 1

Topological Properties
Globularity: 0.0341425	Sterimol/B1: 2.64764	Sterimol/B2: 3.69601	Sterimol/B3: 4.11267
Sterimol/B4: 5.01476	Sterimol/L: 20.8204

Surface and Volume Properties
Accessible surface: 606.58	Positive charged surface: 386.513	Negative charged surface: 220.067	Volume: 319.625
Hydrophobic surface: 507.838	Hydrophilic surface: 98.742

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.