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MMsINC code: MMs00482580

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(Cc1ccccc1)C(=O)N(C(C(O)=O)C)C

InChI:

InChI=1/C12H15NO4/c1-9(11(14)15)13(2)12(16)17-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1396 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.82489	SlogP: 1.9945	Reactive groups: 0

Topological Properties
Globularity: 0.0859269	Sterimol/B1: 2.38318	Sterimol/B2: 3.39428	Sterimol/B3: 3.87334
Sterimol/B4: 5.10644	Sterimol/L: 14.7651

Surface and Volume Properties
Accessible surface: 472.974	Positive charged surface: 302.285	Negative charged surface: 170.689	Volume: 228.875
Hydrophobic surface: 331.224	Hydrophilic surface: 141.75

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00482581
BACHEM-ZINC01726738