MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02688444

Type: Ionized
Formula: C₁₄H₁₅N₂O₃-

SMILES:

O=C(Nc1nccc(c1)C)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C14H16N2O3/c1-9-6-7-15-12(8-9)16-13(17)10-4-2-3-5-11(10)14(18)19/h2-3,6-8,10-11H,4-5H2,1H3,(H,18,19)(H,15,16,17)/p-1/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.75413 kcal/mol

Physical Properties
Molecular Weight: 259.285 g/mol	logS: -1.30176	SlogP: 0.66082	Reactive groups: 0

Topological Properties
Globularity: 0.0886278	Sterimol/B1: 3.55217	Sterimol/B2: 3.75902	Sterimol/B3: 4.0964
Sterimol/B4: 5.76831	Sterimol/L: 13.4605

Surface and Volume Properties
Accessible surface: 471.923	Positive charged surface: 301.008	Negative charged surface: 170.915	Volume: 245.75
Hydrophobic surface: 337.502	Hydrophilic surface: 134.421

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:

MMs02688443
PUBCHEM-ZINC00476778