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MMsINC code: MMs00507967

Type: Ionized
Formula: C₂₀H₁₇N₂O₅-

SMILES:

O(C)c1cc2c(ncc(C(OCC)=O)c2Nc2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C20H18N2O5/c1-3-27-20(25)15-11-21-16-9-8-12(26-2)10-14(16)18(15)22-17-7-5-4-6-13(17)19(23)24/h4-11H,3H2,1-2H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0461 kcal/mol

Physical Properties
Molecular Weight: 365.365 g/mol	logS: -4.58291	SlogP: 2.5272	Reactive groups: 0

Topological Properties
Globularity: 0.095766	Sterimol/B1: 4.13933	Sterimol/B2: 4.2155	Sterimol/B3: 5.2163
Sterimol/B4: 6.92753	Sterimol/L: 16.6219

Surface and Volume Properties
Accessible surface: 601.095	Positive charged surface: 382.639	Negative charged surface: 216.241	Volume: 337.125
Hydrophobic surface: 462.919	Hydrophilic surface: 138.176

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:

MMs00507966
CHEMBLOCK-ZINC00716961