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MMsINC code: MMs01823026

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

O=C1N(C(=O)CCC1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C12H11NO4/c14-10-2-1-3-11(15)13(10)9-6-4-8(5-7-9)12(16)17/h4-7H,1-3H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1954 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -1.95214	SlogP: 1.4283	Reactive groups: 0

Topological Properties
Globularity: 0.0976724	Sterimol/B1: 2.45289	Sterimol/B2: 3.9491	Sterimol/B3: 3.95377
Sterimol/B4: 4.94375	Sterimol/L: 13.961

Surface and Volume Properties
Accessible surface: 427.769	Positive charged surface: 249.757	Negative charged surface: 178.012	Volume: 207.5
Hydrophobic surface: 264.229	Hydrophilic surface: 163.54

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01823027
IBS-ZINC02281706