MMsINC Database Search


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

MMsINC code: MMs00091960

Type: Ionized
Formula: C₁₇H₁₂NO₃-

SMILES:

O(C)c1ccccc1-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C17H13NO3/c1-21-16-9-5-3-7-12(16)15-10-13(17(19)20)11-6-2-4-8-14(11)18-15/h2-10H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7462 kcal/mol

Physical Properties
Molecular Weight: 278.287 g/mol	logS: -4.64883	SlogP: 2.2739	Reactive groups: 0

Topological Properties
Globularity: 0.0912028	Sterimol/B1: 2.05992	Sterimol/B2: 2.69608	Sterimol/B3: 4.40063
Sterimol/B4: 7.84209	Sterimol/L: 14.1827

Surface and Volume Properties
Accessible surface: 492.721	Positive charged surface: 260.048	Negative charged surface: 225.183	Volume: 262.75
Hydrophobic surface: 389.083	Hydrophilic surface: 103.638

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:

MMs00091959
ASINEX-ZINC00204971