MMsINC Database Search


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MMsINC code: MMs02124514

Type: Ionized
Formula: C₁₁H₁₀NO₄-

SMILES:

Oc1cc(NC(=O)C2CC2C(=O)[O-])ccc1

InChI:

InChI=1/C11H11NO4/c13-7-3-1-2-6(4-7)12-10(14)8-5-9(8)11(15)16/h1-4,8-9,13H,5H2,(H,12,14)(H,15,16)/p-1/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.89151 kcal/mol

Physical Properties
Molecular Weight: 220.204 g/mol	logS: -1.34488	SlogP: -0.2833	Reactive groups: 0

Topological Properties
Globularity: 0.0382685	Sterimol/B1: 2.48507	Sterimol/B2: 2.8697	Sterimol/B3: 3.13383
Sterimol/B4: 5.5652	Sterimol/L: 12.2994

Surface and Volume Properties
Accessible surface: 411.091	Positive charged surface: 213.474	Negative charged surface: 197.617	Volume: 197.625
Hydrophobic surface: 236.357	Hydrophilic surface: 174.734

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

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:

MMs02124513
KEYORGANICS-ZINC04110032