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MMsINC code: MMs00915659

Type: Ionized
Formula: C₂₀H₁₇N₂O₅-

SMILES:

O1CCOc2c1cc(NC(=O)Cc1c3c(n(C)c1C(=O)[O-])cccc3)cc2

InChI:

InChI=1/C20H18N2O5/c1-22-15-5-3-2-4-13(15)14(19(22)20(24)25)11-18(23)21-12-6-7-16-17(10-12)27-9-8-26-16/h2-7,10H,8-9,11H2,1H3,(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)=49.4652 kcal/mol

Physical Properties
Molecular Weight: 365.365 g/mol	logS: -4.23262	SlogP: 1.85337	Reactive groups: 0

Topological Properties
Globularity: 0.0852745	Sterimol/B1: 2.12786	Sterimol/B2: 3.24634	Sterimol/B3: 4.81162
Sterimol/B4: 7.43987	Sterimol/L: 16.9221

Surface and Volume Properties
Accessible surface: 589.188	Positive charged surface: 371.052	Negative charged surface: 213.223	Volume: 332.5
Hydrophobic surface: 476.272	Hydrophilic surface: 112.916

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00915658
CHEMDIV-ZINC03660278