MMsINC Database Search


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

MMsINC code: MMs00061469

Type: Ionized
Formula: C₁₈H₁₄NO₃-

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C18H15NO3/c1-2-22-13-9-7-12(8-10-13)17-11-15(18(20)21)14-5-3-4-6-16(14)19-17/h3-11H,2H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8818 kcal/mol

Physical Properties
Molecular Weight: 292.314 g/mol	logS: -4.97604	SlogP: 2.664	Reactive groups: 0

Topological Properties
Globularity: 0.0154289	Sterimol/B1: 2.773	Sterimol/B2: 2.94195	Sterimol/B3: 4.21601
Sterimol/B4: 5.91733	Sterimol/L: 17.6336

Surface and Volume Properties
Accessible surface: 539.686	Positive charged surface: 287.472	Negative charged surface: 242.374	Volume: 281.625
Hydrophobic surface: 411.365	Hydrophilic surface: 128.321

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:

MMs00061468
ASINEX-ZINC00035891