MMsINC Database Search


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MMsINC code: MMs01481029

Type: Neutral
Formula: C₁₉H₁₅NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)Nc1cc2c(cc1)cccc2)=O

InChI:

InChI=1/C19H15NO4/c21-17-9-6-14(7-10-17)19(23)24-12-18(22)20-16-8-5-13-3-1-2-4-15(13)11-16/h1-11,21H,12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4573 kcal/mol

Physical Properties
Molecular Weight: 321.332 g/mol	logS: -5.27897	SlogP: 3.3409	Reactive groups: 0

Topological Properties
Globularity: 0.0160223	Sterimol/B1: 2.57089	Sterimol/B2: 3.18505	Sterimol/B3: 3.41149
Sterimol/B4: 5.30545	Sterimol/L: 19.3757

Surface and Volume Properties
Accessible surface: 585.598	Positive charged surface: 326.916	Negative charged surface: 247.2	Volume: 300.75
Hydrophobic surface: 449.08	Hydrophilic surface: 136.518

Pharmacophoric Properties
Hydrogen bond donors: 2	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.