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MMsINC code: MMs01318383

Type: Ionized
Formula: C₂₀H₁₇N₂O₅-

SMILES:

O(C)c1ccc(cc1)-c1nn(-c2ccccc2C(=O)[O-])c(c1)C(OCC)=O

InChI:

InChI=1/C20H18N2O5/c1-3-27-20(25)18-12-16(13-8-10-14(26-2)11-9-13)21-22(18)17-7-5-4-6-15(17)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)=70.7515 kcal/mol

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

Topological Properties
Globularity: 0.0505497	Sterimol/B1: 2.45551	Sterimol/B2: 3.39168	Sterimol/B3: 5.84652
Sterimol/B4: 7.2595	Sterimol/L: 17.8041

Surface and Volume Properties
Accessible surface: 603.574	Positive charged surface: 351.885	Negative charged surface: 251.689	Volume: 340.75
Hydrophobic surface: 467.266	Hydrophilic surface: 136.308

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:

MMs01318382
ENAMINE-ZINC03229773