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MMsINC code: MMs01318393

Type: Ionized
Formula: C₂₀H₁₇N₂O₅-

SMILES:

O(C)c1ccc(cc1)-c1nn(c(c1)C(OCC)=O)-c1ccc(cc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7145 kcal/mol

Physical Properties
Molecular Weight: 365.365 g/mol	logS: -5.07606	SlogP: 2.0881	Reactive groups: 0

Topological Properties
Globularity: 0.0311069	Sterimol/B1: 2.49331	Sterimol/B2: 2.90053	Sterimol/B3: 4.29021
Sterimol/B4: 9.10816	Sterimol/L: 18.4538

Surface and Volume Properties
Accessible surface: 632.49	Positive charged surface: 357.481	Negative charged surface: 275.009	Volume: 338.25
Hydrophobic surface: 453.719	Hydrophilic surface: 178.771

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01318392
ENAMINE-ZINC03229785