MMsINC Database Search


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MMsINC code: MMs00275143

Type: Ionized
Formula: C₁₂H₁₅N₂O₃-

SMILES:

O=C(Nc1nccc(c1)C)CCCCC(=O)[O-]

InChI:

InChI=1/C12H16N2O3/c1-9-6-7-13-10(8-9)14-11(15)4-2-3-5-12(16)17/h6-8H,2-5H2,1H3,(H,16,17)(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6177 kcal/mol

Physical Properties
Molecular Weight: 235.263 g/mol	logS: -1.53768	SlogP: 0.63882	Reactive groups: 0

Topological Properties
Globularity: 0.013365	Sterimol/B1: 2.38661	Sterimol/B2: 2.40023	Sterimol/B3: 2.52062
Sterimol/B4: 5.79539	Sterimol/L: 17.5411

Surface and Volume Properties
Accessible surface: 482.882	Positive charged surface: 313.625	Negative charged surface: 169.256	Volume: 230.125
Hydrophobic surface: 319.538	Hydrophilic surface: 163.344

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:

MMs00275142
ASINEX-ZINC02573220