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MMsINC code: MMs00915647

Type: Ionized
Formula: C₂₀H₁₉N₂O₅-

SMILES:

O(C)c1cc(NC(=O)Cc2c3c(n(C)c2C(=O)[O-])cccc3)ccc1OC

InChI:

InChI=1/C20H20N2O5/c1-22-15-7-5-4-6-13(15)14(19(22)20(24)25)11-18(23)21-12-8-9-16(26-2)17(10-12)27-3/h4-10H,11H2,1-3H3,(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)=55.9151 kcal/mol

Physical Properties
Molecular Weight: 367.381 g/mol	logS: -4.08378	SlogP: 2.09937	Reactive groups: 0

Topological Properties
Globularity: 0.0717661	Sterimol/B1: 2.3013	Sterimol/B2: 2.82002	Sterimol/B3: 5.3595
Sterimol/B4: 7.56509	Sterimol/L: 17.1131

Surface and Volume Properties
Accessible surface: 617.072	Positive charged surface: 415.773	Negative charged surface: 196.569	Volume: 342.375
Hydrophobic surface: 511.672	Hydrophilic surface: 105.4

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:

MMs00915646
CHEMDIV-ZINC03660271