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MMsINC code: MMs01732468

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O=C1N(C(=O)CC1Nc1ccc(cc1)C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C18H16N2O4/c1-11-2-6-13(7-3-11)19-15-10-16(21)20(17(15)22)14-8-4-12(5-9-14)18(23)24/h2-9,15,19H,10H2,1H3,(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5947 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -3.93317	SlogP: 2.43722	Reactive groups: 0

Topological Properties
Globularity: 0.0801665	Sterimol/B1: 2.46727	Sterimol/B2: 3.70927	Sterimol/B3: 3.74018
Sterimol/B4: 6.9505	Sterimol/L: 17.6889

Surface and Volume Properties
Accessible surface: 570.593	Positive charged surface: 318.076	Negative charged surface: 252.517	Volume: 300.75
Hydrophobic surface: 393.96	Hydrophilic surface: 176.633

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

MMs01732469
IBS-ZINC00202599