MMsINC Database Search


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

MMsINC code: MMs03115976

Type: Tautomer
Formula: C₁₇H₁₂N₂O₄

SMILES:

O=C/1N(c2ccccc2)C(=O)N\C\1=C/c1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H12N2O4/c20-15-14(10-11-6-8-12(9-7-11)16(21)22)18-17(23)19(15)13-4-2-1-3-5-13/h1-10H,(H,18,23)(H,21,22)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1808 kcal/mol

Physical Properties
Molecular Weight: 308.293 g/mol	logS: -4.16702	SlogP: 2.4821	Reactive groups: 0

Topological Properties
Globularity: 0.0266158	Sterimol/B1: 2.54402	Sterimol/B2: 2.78799	Sterimol/B3: 3.19498
Sterimol/B4: 7.35909	Sterimol/L: 15.7359

Surface and Volume Properties
Accessible surface: 521.262	Positive charged surface: 285.38	Negative charged surface: 235.881	Volume: 273.125
Hydrophobic surface: 340.564	Hydrophilic surface: 180.698

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs03115975
PUBCHEM-ZINC04351204