MMsINC Database Search


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MMsINC code: MMs00060559

Type: Ionized
Formula: C₁₅H₁₈NO₄-

SMILES:

O1CCCC1C(CC(=O)NCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C15H19NO4/c17-14(16-10-11-5-2-1-3-6-11)9-12(15(18)19)13-7-4-8-20-13/h1-3,5-6,12-13H,4,7-10H2,(H,16,17)(H,18,19)/p-1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2628 kcal/mol

Physical Properties
Molecular Weight: 276.312 g/mol	logS: -2.12072	SlogP: 0.5044	Reactive groups: 0

Topological Properties
Globularity: 0.0622658	Sterimol/B1: 2.17936	Sterimol/B2: 3.45309	Sterimol/B3: 4.87284
Sterimol/B4: 4.91595	Sterimol/L: 16.1165

Surface and Volume Properties
Accessible surface: 511.4	Positive charged surface: 335.808	Negative charged surface: 175.591	Volume: 266.125
Hydrophobic surface: 407.537	Hydrophilic surface: 103.863

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

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:

MMs00060558
ASINEX-ZINC00031894