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MMsINC code: MMs02141996

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

O(c1ncccc1C(=O)Nc1cccc(C)c1C(O)=O)c1ccccc1

InChI:

InChI=1/C20H16N2O4/c1-13-7-5-11-16(17(13)20(24)25)22-18(23)15-10-6-12-21-19(15)26-14-8-3-2-4-9-14/h2-12H,1H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.972 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -4.63402	SlogP: 4.13282	Reactive groups: 0

Topological Properties
Globularity: 0.0515653	Sterimol/B1: 3.10958	Sterimol/B2: 4.04288	Sterimol/B3: 4.52025
Sterimol/B4: 6.58349	Sterimol/L: 17.3411

Surface and Volume Properties
Accessible surface: 602.333	Positive charged surface: 351.134	Negative charged surface: 251.199	Volume: 324.375
Hydrophobic surface: 486.424	Hydrophilic surface: 115.909

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02141997
MAYBRIDGE-ZINC00152168