MMsINC Database Search


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MMsINC code: MMs01791187

Type: Ionized
Formula: C₁₁H₈NO₄-

SMILES:

O=C1c2c(N(C)C(=O)C1C(=O)[O-])cccc2

InChI:

InChI=1/C11H9NO4/c1-12-7-5-3-2-4-6(7)9(13)8(10(12)14)11(15)16/h2-5,8H,1H3,(H,15,16)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7205 kcal/mol

Physical Properties
Molecular Weight: 218.188 g/mol	logS: -1.9475	SlogP: -0.7882	Reactive groups: 0

Topological Properties
Globularity: 0.102716	Sterimol/B1: 1.969	Sterimol/B2: 2.57193	Sterimol/B3: 3.95522
Sterimol/B4: 7.19825	Sterimol/L: 10.885

Surface and Volume Properties
Accessible surface: 378.685	Positive charged surface: 191.698	Negative charged surface: 186.987	Volume: 188
Hydrophobic surface: 227.816	Hydrophilic surface: 150.869

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01791182
IBS-ZINC02124990