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MMsINC code: MMs01730098

Type: Neutral
Formula: C₁₁H₁₁NO₅

SMILES:

OC(=O)c1ccccc1N(C(=O)C)CC(O)=O

InChI:

InChI=1/C11H11NO5/c1-7(13)12(6-10(14)15)9-5-3-2-4-8(9)11(16)17/h2-5H,6H2,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.715 kcal/mol

Physical Properties
Molecular Weight: 237.211 g/mol	logS: -1.45358	SlogP: 0.8223	Reactive groups: 0

Topological Properties
Globularity: 0.425141	Sterimol/B1: 2.39931	Sterimol/B2: 4.22497	Sterimol/B3: 5.43201
Sterimol/B4: 6.16176	Sterimol/L: 10.9489

Surface and Volume Properties
Accessible surface: 414.395	Positive charged surface: 236.373	Negative charged surface: 178.022	Volume: 210.375
Hydrophobic surface: 221.205	Hydrophilic surface: 193.19

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01730099
IBS-ZINC00111410