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MMsINC code: MMs01815283

Type: Neutral
Formula: C₁₉H₁₈N₂O₆

SMILES:

O(C(=O)c1ccccc1NC(=O)\C=C(/O)\Nc1ccccc1C(OC)=O)C

InChI:

InChI=1/C19H18N2O6/c1-26-18(24)12-7-3-5-9-14(12)20-16(22)11-17(23)21-15-10-6-4-8-13(15)19(25)27-2/h3-11,20,22H,1-2H3,(H,21,23)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0507 kcal/mol

Physical Properties
Molecular Weight: 370.361 g/mol	logS: -4.17709	SlogP: 2.7098	Reactive groups: 0

Topological Properties
Globularity: 0.0166891	Sterimol/B1: 2.03027	Sterimol/B2: 2.79494	Sterimol/B3: 2.84536
Sterimol/B4: 8.97553	Sterimol/L: 16.8113

Surface and Volume Properties
Accessible surface: 637.22	Positive charged surface: 435.836	Negative charged surface: 201.383	Volume: 335.75
Hydrophobic surface: 520.419	Hydrophilic surface: 116.801

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

MMs01815285
IBS-ZINC02250688