MMsINC Database Search


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

MMsINC code: MMs02598941

Type: Neutral
Formula: C₁₇H₁₂N₂O₄

SMILES:

OC(=O)c1cnc2c(cccc2)c1Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H12N2O4/c20-16(21)10-5-7-11(8-6-10)19-15-12-3-1-2-4-14(12)18-9-13(15)17(22)23/h1-9H,(H,18,19)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.072 kcal/mol

Physical Properties
Molecular Weight: 308.293 g/mol	logS: -3.53254	SlogP: 3.3748	Reactive groups: 0

Topological Properties
Globularity: 0.170861	Sterimol/B1: 2.46281	Sterimol/B2: 3.73966	Sterimol/B3: 4.42785
Sterimol/B4: 9.08495	Sterimol/L: 13.8959

Surface and Volume Properties
Accessible surface: 519.566	Positive charged surface: 306.117	Negative charged surface: 210.208	Volume: 274.25
Hydrophobic surface: 304.937	Hydrophilic surface: 214.629

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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:

Ions/Tautomers related molecules

MMs02598942
OTAVA-ZINC05510861