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MMsINC code: MMs00831216

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C(=O)c1cnc2c(cccc2C)c1Nc1ccc(cc1)C(O)=O)CC

InChI:

InChI=1/C20H18N2O4/c1-3-26-20(25)16-11-21-17-12(2)5-4-6-15(17)18(16)22-14-9-7-13(8-10-14)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)=104.743 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.43255	SlogP: 4.16172	Reactive groups: 0

Topological Properties
Globularity: 0.164198	Sterimol/B1: 2.14247	Sterimol/B2: 3.8395	Sterimol/B3: 4.58244
Sterimol/B4: 11.307	Sterimol/L: 14.9444

Surface and Volume Properties
Accessible surface: 608.79	Positive charged surface: 396.685	Negative charged surface: 209.138	Volume: 329.5
Hydrophobic surface: 441.471	Hydrophilic surface: 167.319

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

MMs00831217
CHEMDIV-ZINC00080998