MMsINC Database Search


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MMsINC code: MMs03421038

Type: Neutral
Formula: C₂₂H₁₆O₅

SMILES:

O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)c1ccccc1C(OCC)=O

InChI:

InChI=1/C22H16O5/c1-2-26-22(25)16-6-4-3-5-15(16)21-17-9-7-13(23)11-19(17)27-20-12-14(24)8-10-18(20)21/h3-12,23H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.283 kcal/mol

Physical Properties
Molecular Weight: 360.365 g/mol	logS: -6.07514	SlogP: 3.60329	Reactive groups: 1

Topological Properties
Globularity: 0.414152	Sterimol/B1: 2.31774	Sterimol/B2: 5.22089	Sterimol/B3: 6.95033
Sterimol/B4: 7.66866	Sterimol/L: 14.3061

Surface and Volume Properties
Accessible surface: 591.774	Positive charged surface: 349.428	Negative charged surface: 239.937	Volume: 333.125
Hydrophobic surface: 455.273	Hydrophilic surface: 136.501

Pharmacophoric Properties
Hydrogen bond donors: 1	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.