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MMsINC code: MMs02367213

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(C)c1ccc(cc1C)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C13H17NO4/c1-8-6-10(4-5-12(8)18-3)7-11(13(16)17)14-9(2)15/h4-6,11H,7H2,1-3H3,(H,14,15)(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9508 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -1.80653	SlogP: 1.13539	Reactive groups: 0

Topological Properties
Globularity: 0.146455	Sterimol/B1: 2.45477	Sterimol/B2: 2.79484	Sterimol/B3: 5.3115
Sterimol/B4: 6.50295	Sterimol/L: 13.5012

Surface and Volume Properties
Accessible surface: 484.264	Positive charged surface: 320.127	Negative charged surface: 164.137	Volume: 243.625
Hydrophobic surface: 355.031	Hydrophilic surface: 129.233

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02367214
NCID-ZINC01760921