MMsINC Database Search


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MMsINC code: MMs00117432

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O(CC)c1ccc(N2CC(CC2=O)C(O)=O)cc1

InChI:

InChI=1/C13H15NO4/c1-2-18-11-5-3-10(4-6-11)14-8-9(13(16)17)7-12(14)15/h3-6,9H,2,7-8H2,1H3,(H,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2223 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -1.64165	SlogP: 1.5228	Reactive groups: 0

Topological Properties
Globularity: 0.0204144	Sterimol/B1: 2.75777	Sterimol/B2: 3.10759	Sterimol/B3: 3.94943
Sterimol/B4: 4.37822	Sterimol/L: 16.7039

Surface and Volume Properties
Accessible surface: 473.97	Positive charged surface: 302.875	Negative charged surface: 171.095	Volume: 234.75
Hydrophobic surface: 314.329	Hydrophilic surface: 159.641

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

MMs00117433
ASINEX-ZINC00317465