MMsINC Database Search


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

MMsINC code: MMs02687340

Type: Ionized
Formula: C₁₇H₁₆NO₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)CCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.804 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -4.04333	SlogP: 2.01147	Reactive groups: 0

Topological Properties
Globularity: 0.0403501	Sterimol/B1: 3.64251	Sterimol/B2: 3.64357	Sterimol/B3: 3.85312
Sterimol/B4: 5.5417	Sterimol/L: 17.6188

Surface and Volume Properties
Accessible surface: 537.567	Positive charged surface: 295.542	Negative charged surface: 242.025	Volume: 279.5
Hydrophobic surface: 425.995	Hydrophilic surface: 111.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02687339
PUBCHEM-ZINC00462020