MMsINC Database Search


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MMsINC code: MMs02339843

Type: Ionized
Formula: C₁₅H₉NO₅-2

SMILES:

Oc1ccccc1\C=N\c1cc(cc(c1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C15H11NO5/c17-13-4-2-1-3-9(13)8-16-12-6-10(14(18)19)5-11(7-12)15(20)21/h1-8,17H,(H,18,19)(H,20,21)/p-2/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7533 kcal/mol

Physical Properties
Molecular Weight: 283.239 g/mol	logS: -3.40737	SlogP: -0.1302	Reactive groups: 0

Topological Properties
Globularity: 0.0787478	Sterimol/B1: 2.48243	Sterimol/B2: 4.88452	Sterimol/B3: 4.94791
Sterimol/B4: 5.83023	Sterimol/L: 14.8994

Surface and Volume Properties
Accessible surface: 492.166	Positive charged surface: 214.781	Negative charged surface: 277.385	Volume: 246
Hydrophobic surface: 271.503	Hydrophilic surface: 220.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02339842
NCID-ZINC01713297