MMsINC Database Search


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

MMsINC code: MMs02872967

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CCC)c1cc(ccc1)C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H17NO4/c1-2-10-22-15-5-3-4-13(11-15)16(19)18-14-8-6-12(7-9-14)17(20)21/h3-9,11H,2,10H2,1H3,(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)=58.4297 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -4.16408	SlogP: 2.0912	Reactive groups: 0

Topological Properties
Globularity: 0.0194942	Sterimol/B1: 2.44996	Sterimol/B2: 3.01592	Sterimol/B3: 3.24456
Sterimol/B4: 5.61323	Sterimol/L: 19.872

Surface and Volume Properties
Accessible surface: 567.558	Positive charged surface: 319.228	Negative charged surface: 248.329	Volume: 285.125
Hydrophobic surface: 409.165	Hydrophilic surface: 158.393

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:

MMs02872966
PUBCHEM-ZINC02107919