MMsINC Database Search


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

MMsINC code: MMs02823646

Type: Ionized
Formula: C₁₇H₁₆NO₃-

SMILES:

O=C(NC(C(=O)[O-])c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C17H17NO3/c19-15(12-11-13-7-3-1-4-8-13)18-16(17(20)21)14-9-5-2-6-10-14/h1-10,16H,11-12H2,(H,18,19)(H,20,21)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1105 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -3.49859	SlogP: 1.32207	Reactive groups: 0

Topological Properties
Globularity: 0.0828795	Sterimol/B1: 3.31968	Sterimol/B2: 3.86267	Sterimol/B3: 4.15641
Sterimol/B4: 5.61347	Sterimol/L: 15.5281

Surface and Volume Properties
Accessible surface: 546.227	Positive charged surface: 293.005	Negative charged surface: 253.222	Volume: 280.125
Hydrophobic surface: 427.84	Hydrophilic surface: 118.387

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

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:

MMs02823645
PUBCHEM-ZINC01845209