MMsINC Database Search


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

MMsINC code: MMs02699117

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O(CC)c1ccccc1\C=N\c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C16H15NO3/c1-2-20-15-9-4-3-6-13(15)11-17-14-8-5-7-12(10-14)16(18)19/h3-11H,2H2,1H3,(H,18,19)/p-1/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9998 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -3.91706	SlogP: 2.1994	Reactive groups: 0

Topological Properties
Globularity: 0.124106	Sterimol/B1: 2.10684	Sterimol/B2: 4.23537	Sterimol/B3: 4.56998
Sterimol/B4: 8.28489	Sterimol/L: 14.878

Surface and Volume Properties
Accessible surface: 516.963	Positive charged surface: 287.55	Negative charged surface: 229.413	Volume: 264.375
Hydrophobic surface: 389.289	Hydrophilic surface: 127.674

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02699116
PUBCHEM-ZINC00517110