MMsINC Database Search


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MMsINC code: MMs01738344

Type: Neutral
Formula: C₂₁H₁₄O₅

SMILES:

O1c2c(ccc(OC(=O)c3occc3)c2)C(=O)C(c2ccccc2)=C1C

InChI:

InChI=1/C21H14O5/c1-13-19(14-6-3-2-4-7-14)20(22)16-10-9-15(12-18(16)25-13)26-21(23)17-8-5-11-24-17/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.609 kcal/mol

Physical Properties
Molecular Weight: 346.338 g/mol	logS: -6.43107	SlogP: 4.5051	Reactive groups: 1

Topological Properties
Globularity: 0.0375987	Sterimol/B1: 2.39426	Sterimol/B2: 2.66887	Sterimol/B3: 4.16533
Sterimol/B4: 6.78308	Sterimol/L: 19.9735

Surface and Volume Properties
Accessible surface: 606.702	Positive charged surface: 308.573	Negative charged surface: 298.129	Volume: 318.125
Hydrophobic surface: 523.264	Hydrophilic surface: 83.438

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.