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MMsINC code: MMs01305537

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O(C)c1ccccc1Nc1ccccc1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C21H18N2O4/c1-27-19-13-7-6-12-18(19)22-16-10-4-2-8-14(16)20(24)23-17-11-5-3-9-15(17)21(25)26/h2-13,22H,1H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.968 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -4.99497	SlogP: 4.3893	Reactive groups: 0

Topological Properties
Globularity: 0.193074	Sterimol/B1: 2.70177	Sterimol/B2: 2.89532	Sterimol/B3: 5.9637
Sterimol/B4: 9.42073	Sterimol/L: 14.082

Surface and Volume Properties
Accessible surface: 614.771	Positive charged surface: 388.847	Negative charged surface: 225.924	Volume: 339.125
Hydrophobic surface: 497.644	Hydrophilic surface: 117.127

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01305538
ENAMINE-ZINC03204938