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MMsINC code: MMs00915667

Type: Ionized
Formula: C₂₀H₁₇N₂O₅-

SMILES:

O(C(=O)c1ccccc1NC(=O)Cc1c2c(n(C)c1C(=O)[O-])cccc2)C

InChI:

InChI=1/C20H18N2O5/c1-22-16-10-6-4-7-12(16)14(18(22)19(24)25)11-17(23)21-15-9-5-3-8-13(15)20(26)27-2/h3-10H,11H2,1-2H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9814 kcal/mol

Physical Properties
Molecular Weight: 365.365 g/mol	logS: -4.36475	SlogP: 1.86877	Reactive groups: 0

Topological Properties
Globularity: 0.0970604	Sterimol/B1: 2.6927	Sterimol/B2: 3.21529	Sterimol/B3: 4.27529
Sterimol/B4: 7.48983	Sterimol/L: 15.381

Surface and Volume Properties
Accessible surface: 561.962	Positive charged surface: 326.424	Negative charged surface: 230.893	Volume: 335.875
Hydrophobic surface: 453.817	Hydrophilic surface: 108.145

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00915666
CHEMDIV-ZINC03660286