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MMsINC code: MMs00839714

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

OC(=O)c1ccc(NC(=O)CC(CC(O)=O)C)cc1

InChI:

InChI=1/C13H15NO5/c1-8(7-12(16)17)6-11(15)14-10-4-2-9(3-5-10)13(18)19/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2369 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -2.03304	SlogP: 1.8242	Reactive groups: 0

Topological Properties
Globularity: 0.0259218	Sterimol/B1: 2.43126	Sterimol/B2: 2.53923	Sterimol/B3: 3.48875
Sterimol/B4: 5.55116	Sterimol/L: 16.9699

Surface and Volume Properties
Accessible surface: 491.498	Positive charged surface: 298.652	Negative charged surface: 192.847	Volume: 242.375
Hydrophobic surface: 247.191	Hydrophilic surface: 244.307

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00839715
CHEMDIV-ZINC00206525