MMsINC Database Search


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

MMsINC code: MMs02598942

Type: Ionized
Formula: C₁₇H₁₀N₂O₄-2

SMILES:

O=C([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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5988 kcal/mol

Physical Properties
Molecular Weight: 306.277 g/mol	logS: -4.05344	SlogP: 0.7054	Reactive groups: 0

Topological Properties
Globularity: 0.0849334	Sterimol/B1: 2.40123	Sterimol/B2: 2.65244	Sterimol/B3: 4.24122
Sterimol/B4: 8.81945	Sterimol/L: 14.1293

Surface and Volume Properties
Accessible surface: 499.895	Positive charged surface: 234.384	Negative charged surface: 263.828	Volume: 269.125
Hydrophobic surface: 308.024	Hydrophilic surface: 191.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02598941
OTAVA-ZINC05510861