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MMsINC code: MMs01072319

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O(C)c1ccc(cc1)C(=O)NCC(O)=O

InChI:

InChI=1/C10H11NO4/c1-15-8-4-2-7(3-5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6196 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.57723	SlogP: 0.5096	Reactive groups: 0

Topological Properties
Globularity: 0.0104825	Sterimol/B1: 2.37465	Sterimol/B2: 2.37691	Sterimol/B3: 2.50201
Sterimol/B4: 5.66977	Sterimol/L: 14.6807

Surface and Volume Properties
Accessible surface: 419.82	Positive charged surface: 269.735	Negative charged surface: 150.085	Volume: 188.75
Hydrophobic surface: 260.316	Hydrophilic surface: 159.504

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

MMs01072320
CHEMSTAR-ZINC00038797