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MMsINC code: MMs00460528

Type: Ionized
Formula: C₁₆H₁₉N₂O₆-

SMILES:

O(C)c1c(OC)c2n(C)c(cc2cc1OC)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C16H20N2O6/c1-8(16(20)21)17-15(19)10-6-9-7-11(22-3)13(23-4)14(24-5)12(9)18(10)2/h6-8H,1-5H3,(H,17,19)(H,20,21)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1055 kcal/mol

Physical Properties
Molecular Weight: 335.336 g/mol	logS: -2.60248	SlogP: 0.4315	Reactive groups: 0

Topological Properties
Globularity: 0.0551172	Sterimol/B1: 2.47096	Sterimol/B2: 4.40648	Sterimol/B3: 5.05994
Sterimol/B4: 5.86277	Sterimol/L: 16.3017

Surface and Volume Properties
Accessible surface: 576.467	Positive charged surface: 416.566	Negative charged surface: 154.181	Volume: 307.5
Hydrophobic surface: 423.399	Hydrophilic surface: 153.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00460527
AURORAFEINCHEMIE-ZINC04000262