MMsINC Database Search


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MMsINC code: MMs01740591

Type: Neutral
Formula: C₂₀H₁₅NO₃

SMILES:

OC(=O)c1ccccc1NC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H15NO3/c22-19(21-18-9-5-4-8-17(18)20(23)24)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.521 kcal/mol

Physical Properties
Molecular Weight: 317.344 g/mol	logS: -5.75065	SlogP: 4.3041	Reactive groups: 0

Topological Properties
Globularity: 0.00897968	Sterimol/B1: 2.49632	Sterimol/B2: 2.65086	Sterimol/B3: 4.75
Sterimol/B4: 4.79175	Sterimol/L: 18.4147

Surface and Volume Properties
Accessible surface: 562.202	Positive charged surface: 280.579	Negative charged surface: 270.552	Volume: 303.125
Hydrophobic surface: 448.989	Hydrophilic surface: 113.213

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

MMs01740592
IBS-ZINC00499675