MMsINC Database Search


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MMsINC code: MMs01970385

Type: Neutral
Formula: C₂₃H₁₇NO₄

SMILES:

O1C(=Cc2c(cccc2)C1=O)c1ccccc1C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C23H17NO4/c1-27-17-9-6-8-16(14-17)24-22(25)20-12-5-4-11-19(20)21-13-15-7-2-3-10-18(15)23(26)28-21/h2-14H,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.401 kcal/mol

Physical Properties
Molecular Weight: 371.392 g/mol	logS: -6.56886	SlogP: 4.616	Reactive groups: 0

Topological Properties
Globularity: 0.0976263	Sterimol/B1: 2.82133	Sterimol/B2: 3.39475	Sterimol/B3: 5.84679
Sterimol/B4: 10.4467	Sterimol/L: 13.6235

Surface and Volume Properties
Accessible surface: 636.722	Positive charged surface: 377.139	Negative charged surface: 259.583	Volume: 349.25
Hydrophobic surface: 550.821	Hydrophilic surface: 85.901

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.