MMsINC Database Search


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

MMsINC code: MMs01014547

Type: Ionized
Formula: C₁₇H₁₂NO₄-

SMILES:

o1cccc1-c1n(CC(=O)c2ccccc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C17H13NO4/c19-15(12-5-2-1-3-6-12)11-18-13(16-7-4-10-22-16)8-9-14(18)17(20)21/h1-10H,11H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8266 kcal/mol

Physical Properties
Molecular Weight: 294.286 g/mol	logS: -4.16676	SlogP: 2.2609	Reactive groups: 0

Topological Properties
Globularity: 0.0872221	Sterimol/B1: 3.5003	Sterimol/B2: 3.90559	Sterimol/B3: 4.61307
Sterimol/B4: 7.09445	Sterimol/L: 14.1639

Surface and Volume Properties
Accessible surface: 509.349	Positive charged surface: 243.151	Negative charged surface: 266.198	Volume: 272.25
Hydrophobic surface: 410.606	Hydrophilic surface: 98.743

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01014546
CHEMDIV-ZINC06751545