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MMsINC code: MMs00572279

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O(C(=O)C(Nc1ccccc1)C(O)=O)C

InChI:

InChI=1/C10H11NO4/c1-15-10(14)8(9(12)13)11-7-5-3-2-4-6-7/h2-6,8,11H,1H3,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9049 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.58535	SlogP: 0.7247	Reactive groups: 0

Topological Properties
Globularity: 0.0826192	Sterimol/B1: 2.36298	Sterimol/B2: 3.02988	Sterimol/B3: 4.35414
Sterimol/B4: 4.94006	Sterimol/L: 13.4915

Surface and Volume Properties
Accessible surface: 417.331	Positive charged surface: 262.625	Negative charged surface: 154.706	Volume: 191.625
Hydrophobic surface: 285.262	Hydrophilic surface: 132.069

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00572280
CHEMBLOCK-ZINC04710499