MMsINC Database Search


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MMsINC code: MMs02543750

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

o1c(ccc1COc1ccc2c(cccc2)c1C=O)C(OC)=O

InChI:

InChI=1/C18H14O5/c1-21-18(20)17-9-7-13(23-17)11-22-16-8-6-12-4-2-3-5-14(12)15(16)10-19/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5122 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -5.37337	SlogP: 3.8773	Reactive groups: 1

Topological Properties
Globularity: 0.0670397	Sterimol/B1: 2.50398	Sterimol/B2: 2.88662	Sterimol/B3: 5.33638
Sterimol/B4: 5.68558	Sterimol/L: 17.976

Surface and Volume Properties
Accessible surface: 559.599	Positive charged surface: 338.019	Negative charged surface: 211.88	Volume: 287.625
Hydrophobic surface: 440.277	Hydrophilic surface: 119.322

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.