MMsINC Database Search


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MMsINC code: MMs00126051

Type: Ionized
Formula: C₁₁H₁₀NO₄-

SMILES:

O1c2c(N(CCCC(=O)[O-])C1=O)cccc2

InChI:

InChI=1/C11H11NO4/c13-10(14)6-3-7-12-8-4-1-2-5-9(8)16-11(12)15/h1-2,4-5H,3,6-7H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6818 kcal/mol

Physical Properties
Molecular Weight: 220.204 g/mol	logS: -2.39635	SlogP: 0.5355	Reactive groups: 0

Topological Properties
Globularity: 0.0727684	Sterimol/B1: 2.54833	Sterimol/B2: 2.90392	Sterimol/B3: 3.97531
Sterimol/B4: 6.84383	Sterimol/L: 13.4578

Surface and Volume Properties
Accessible surface: 413.95	Positive charged surface: 219.259	Negative charged surface: 194.691	Volume: 198.375
Hydrophobic surface: 248.008	Hydrophilic surface: 165.942

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00126050
ASINEX-ZINC00374838