MMsINC Database Search


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MMsINC code: MMs00794819

Type: Ionized
Formula: C₁₂H₉NO₅-2

SMILES:

O=C(Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])C1CC1

InChI:

InChI=1/C12H11NO5/c14-10(6-1-2-6)13-9-4-7(11(15)16)3-8(5-9)12(17)18/h3-6H,1-2H2,(H,13,14)(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5552 kcal/mol

Physical Properties
Molecular Weight: 247.206 g/mol	logS: -2.35553	SlogP: -1.2379	Reactive groups: 0

Topological Properties
Globularity: 0.0263276	Sterimol/B1: 2.80526	Sterimol/B2: 3.15461	Sterimol/B3: 5.36542
Sterimol/B4: 5.45089	Sterimol/L: 13.4408

Surface and Volume Properties
Accessible surface: 447.29	Positive charged surface: 194.363	Negative charged surface: 252.927	Volume: 215
Hydrophobic surface: 190.44	Hydrophilic surface: 256.85

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:

MMs00794818
CHEMBRIDGE-ZINC04832026