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MMsINC code: MMs00137773

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(C)c1ccc(cc1)C(=O)NCCC(O)=O

InChI:

InChI=1/C11H13NO4/c1-16-9-4-2-8(3-5-9)11(15)12-7-6-10(13)14/h2-5H,6-7H2,1H3,(H,12,15)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1111 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.45915	SlogP: 0.8997	Reactive groups: 0

Topological Properties
Globularity: 0.0114032	Sterimol/B1: 1.969	Sterimol/B2: 2.37465	Sterimol/B3: 2.37699
Sterimol/B4: 5.79466	Sterimol/L: 16.1696

Surface and Volume Properties
Accessible surface: 449.341	Positive charged surface: 296.64	Negative charged surface: 152.701	Volume: 207.625
Hydrophobic surface: 297.981	Hydrophilic surface: 151.36

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

MMs00137774
ASINEX-ZINC00517884