MMsINC Database Search


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

MMsINC code: MMs02598947

Type: Neutral
Formula: C₁₈H₁₄N₂O₅

SMILES:

O(C)c1c2ncc(C(O)=O)c(Nc3cc(ccc3)C(O)=O)c2ccc1

InChI:

InChI=1/C18H14N2O5/c1-25-14-7-3-6-12-15(13(18(23)24)9-19-16(12)14)20-11-5-2-4-10(8-11)17(21)22/h2-9H,1H3,(H,19,20)(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.256 kcal/mol

Physical Properties
Molecular Weight: 338.319 g/mol	logS: -3.58292	SlogP: 3.3834	Reactive groups: 0

Topological Properties
Globularity: 0.0896813	Sterimol/B1: 3.44498	Sterimol/B2: 3.83038	Sterimol/B3: 3.93756
Sterimol/B4: 7.8181	Sterimol/L: 16.7237

Surface and Volume Properties
Accessible surface: 554.955	Positive charged surface: 363.288	Negative charged surface: 188.729	Volume: 302.5
Hydrophobic surface: 335.449	Hydrophilic surface: 219.506

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02598948
OTAVA-ZINC05510866