MMsINC Database Search


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

MMsINC code: MMs03302853

Type: Ionized
Formula: C₁₆H₁₁N₂O₄-

SMILES:

Oc1c2c(nc3c1cccc3)c(ccc2)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C16H12N2O4/c19-13(20)8-17-16(22)11-6-3-5-10-14(11)18-12-7-2-1-4-9(12)15(10)21/h1-7H,8H2,(H,17,22)(H,18,21)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7334 kcal/mol

Physical Properties
Molecular Weight: 295.274 g/mol	logS: -3.86057	SlogP: 0.5733	Reactive groups: 0

Topological Properties
Globularity: 0.0308517	Sterimol/B1: 3.20334	Sterimol/B2: 3.52352	Sterimol/B3: 3.75307
Sterimol/B4: 7.28348	Sterimol/L: 15.3369

Surface and Volume Properties
Accessible surface: 504.702	Positive charged surface: 259.128	Negative charged surface: 235.193	Volume: 262.75
Hydrophobic surface: 317.401	Hydrophilic surface: 187.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03302852
PUBCHEM-ZINC05543683