MMsINC Database Search


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MMsINC code: MMs01701524

Type: Neutral
Formula: C₂₂H₁₇NO₄

SMILES:

O1c2c(ccc(O)c2)C(=CC1=O)CNc1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C22H17NO4/c24-17-8-11-20-15(12-22(25)27-21(20)13-17)14-23-16-6-9-19(10-7-16)26-18-4-2-1-3-5-18/h1-13,23-24H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.589 kcal/mol

Physical Properties
Molecular Weight: 359.381 g/mol	logS: -5.79215	SlogP: 4.599	Reactive groups: 0

Topological Properties
Globularity: 0.038311	Sterimol/B1: 3.09397	Sterimol/B2: 3.51664	Sterimol/B3: 4.23344
Sterimol/B4: 6.96187	Sterimol/L: 18.2911

Surface and Volume Properties
Accessible surface: 625.899	Positive charged surface: 348.394	Negative charged surface: 277.505	Volume: 339.75
Hydrophobic surface: 492.406	Hydrophilic surface: 133.493

Pharmacophoric Properties
Hydrogen bond donors: 2	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.