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MMsINC code: MMs00830953

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C)c1Nc1ccc(cc1)C(O)=O)CC

InChI:

InChI=1/C20H18N2O4/c1-3-26-20(25)16-11-21-17-9-4-12(2)10-15(17)18(16)22-14-7-5-13(6-8-14)19(23)24/h4-11H,3H2,1-2H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.987 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.746	SlogP: 4.16172	Reactive groups: 0

Topological Properties
Globularity: 0.141604	Sterimol/B1: 3.802	Sterimol/B2: 4.38193	Sterimol/B3: 4.48974
Sterimol/B4: 9.2805	Sterimol/L: 15.5433

Surface and Volume Properties
Accessible surface: 612.187	Positive charged surface: 394.725	Negative charged surface: 214.496	Volume: 330
Hydrophobic surface: 436.155	Hydrophilic surface: 176.032

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

MMs00830954
CHEMDIV-ZINC00076873