MMsINC Database Search


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MMsINC code: MMs00267269

Type: Ionized
Formula: C₁₅H₂₀NO₄-

SMILES:

O(CCCCC)c1ccccc1C(=O)NCCC(=O)[O-]

InChI:

InChI=1/C15H21NO4/c1-2-3-6-11-20-13-8-5-4-7-12(13)15(19)16-10-9-14(17)18/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,16,19)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.055 kcal/mol

Physical Properties
Molecular Weight: 278.328 g/mol	logS: -3.27902	SlogP: 1.1254	Reactive groups: 0

Topological Properties
Globularity: 0.0254513	Sterimol/B1: 2.94686	Sterimol/B2: 3.08372	Sterimol/B3: 4.35754
Sterimol/B4: 7.948	Sterimol/L: 17.3469

Surface and Volume Properties
Accessible surface: 567.773	Positive charged surface: 370.354	Negative charged surface: 197.419	Volume: 278.875
Hydrophobic surface: 404.031	Hydrophilic surface: 163.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00267268
ASINEX-ZINC02275647