MMsINC Database Search


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MMsINC code: MMs00659945

Type: Neutral
Formula: C₂₂H₁₇NO₄

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C22H17NO4/c1-26-22(25)14-10-12-15(13-11-14)23-21(24)20-16-6-2-4-8-18(16)27-19-9-5-3-7-17(19)20/h2-13,20H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.35 kcal/mol

Physical Properties
Molecular Weight: 359.381 g/mol	logS: -5.98948	SlogP: 4.3495	Reactive groups: 0

Topological Properties
Globularity: 0.0870783	Sterimol/B1: 3.41963	Sterimol/B2: 4.19844	Sterimol/B3: 5.30512
Sterimol/B4: 6.5561	Sterimol/L: 16.9484

Surface and Volume Properties
Accessible surface: 613.544	Positive charged surface: 369.176	Negative charged surface: 244.369	Volume: 338.125
Hydrophobic surface: 550.587	Hydrophilic surface: 62.957

Pharmacophoric Properties
Hydrogen bond donors: 1	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.