MMsINC Database Search


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MMsINC code: MMs00260353

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(cccc2)C(=O)C(OC(C(=O)C)C)=C1c1ccc(OC)cc1

InChI:

InChI=1/C20H18O5/c1-12(21)13(2)24-20-18(22)16-6-4-5-7-17(16)25-19(20)14-8-10-15(23-3)11-9-14/h4-11,13H,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.931 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.3512	SlogP: 3.6332	Reactive groups: 1

Topological Properties
Globularity: 0.0783342	Sterimol/B1: 2.17304	Sterimol/B2: 2.5865	Sterimol/B3: 4.54064
Sterimol/B4: 8.4943	Sterimol/L: 16.0561

Surface and Volume Properties
Accessible surface: 567.097	Positive charged surface: 353.437	Negative charged surface: 213.66	Volume: 319.375
Hydrophobic surface: 482.42	Hydrophilic surface: 84.677

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.