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MMsINC code: MMs01739142

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCCC1C(O)=O

InChI:

InChI=1/C13H15NO4/c1-18-10-6-4-9(5-7-10)12(15)14-8-2-3-11(14)13(16)17/h4-7,11H,2-3,8H2,1H3,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1582 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.02362	SlogP: 1.3844	Reactive groups: 0

Topological Properties
Globularity: 0.0808546	Sterimol/B1: 2.97599	Sterimol/B2: 3.52389	Sterimol/B3: 4.01559
Sterimol/B4: 5.24166	Sterimol/L: 14.3294

Surface and Volume Properties
Accessible surface: 459.574	Positive charged surface: 312.365	Negative charged surface: 147.209	Volume: 233
Hydrophobic surface: 338.279	Hydrophilic surface: 121.295

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01739143
IBS-ZINC00494194