MMsINC Database Search


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MMsINC code: MMs01789109

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

O=C1N(C(Cc2ccccc2)C(O)=O)C(=O)Nc2c1cccc2

InChI:

InChI=1/C17H14N2O4/c20-15-12-8-4-5-9-13(12)18-17(23)19(15)14(16(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,18,23)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6804 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -3.65712	SlogP: 2.37017	Reactive groups: 0

Topological Properties
Globularity: 0.19769	Sterimol/B1: 2.56266	Sterimol/B2: 3.15782	Sterimol/B3: 4.35614
Sterimol/B4: 9.17934	Sterimol/L: 12.5508

Surface and Volume Properties
Accessible surface: 503.886	Positive charged surface: 274.5	Negative charged surface: 229.385	Volume: 278.875
Hydrophobic surface: 353.406	Hydrophilic surface: 150.48

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01789110
IBS-ZINC02117362