MMsINC Database Search


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MMsINC code: MMs00767150

Type: Neutral
Formula: C₁₉H₁₅NO₄

SMILES:

o1cccc1CNC(=O)c1ccccc1-c1ccccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3705 kcal/mol

Physical Properties
Molecular Weight: 321.332 g/mol	logS: -5.44626	SlogP: 3.8412	Reactive groups: 0

Topological Properties
Globularity: 0.139048	Sterimol/B1: 2.4784	Sterimol/B2: 4.24145	Sterimol/B3: 4.55072
Sterimol/B4: 8.50118	Sterimol/L: 14.4721

Surface and Volume Properties
Accessible surface: 555.762	Positive charged surface: 304.799	Negative charged surface: 249.577	Volume: 298.125
Hydrophobic surface: 450.383	Hydrophilic surface: 105.379

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00767151
CHEMBRIDGE-ZINC04272374