MMsINC Database Search


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MMsINC code: MMs01531156

Type: Neutral
Formula: C₁₁H₁₁NO₆

SMILES:

Oc1ccc(NC(=O)CCC(O)=O)cc1C(O)=O

InChI:

InChI=1/C11H11NO6/c13-8-2-1-6(5-7(8)11(17)18)12-9(14)3-4-10(15)16/h1-2,5,13H,3-4H2,(H,12,14)(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9993 kcal/mol

Physical Properties
Molecular Weight: 253.21 g/mol	logS: -0.9541	SlogP: 0.8937	Reactive groups: 0

Topological Properties
Globularity: 0.0189564	Sterimol/B1: 2.57452	Sterimol/B2: 3.14404	Sterimol/B3: 3.19713
Sterimol/B4: 5.61617	Sterimol/L: 15.8148

Surface and Volume Properties
Accessible surface: 459.142	Positive charged surface: 283.806	Negative charged surface: 175.337	Volume: 215
Hydrophobic surface: 185.033	Hydrophilic surface: 274.109

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01531157
ENAMINE-ZINC04075665