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MMsINC code: MMs01877453

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

OC=1c2c(N(C)C(=O)C=1CC(O)=O)cccc2

InChI:

InChI=1/C12H11NO4/c1-13-9-5-3-2-4-7(9)11(16)8(12(13)17)6-10(14)15/h2-5,16H,6H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8983 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -1.67063	SlogP: 1.4068	Reactive groups: 0

Topological Properties
Globularity: 0.0644081	Sterimol/B1: 2.15874	Sterimol/B2: 2.75038	Sterimol/B3: 3.46787
Sterimol/B4: 7.33113	Sterimol/L: 12.7891

Surface and Volume Properties
Accessible surface: 410.461	Positive charged surface: 256.948	Negative charged surface: 153.513	Volume: 205.75
Hydrophobic surface: 260.299	Hydrophilic surface: 150.162

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01877454
IBS-ZINC04043954