MMsINC Database Search


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MMsINC code: MMs00829690

Type: Neutral
Formula: C₁₁H₁₁NO₆

SMILES:

Oc1cc(NC(=O)CCC(O)=O)ccc1C(O)=O

InChI:

InChI=1/C11H11NO6/c13-8-5-6(1-2-7(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)=40.9965 kcal/mol

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

Topological Properties
Globularity: 0.0157319	Sterimol/B1: 2.34812	Sterimol/B2: 3.01108	Sterimol/B3: 3.24135
Sterimol/B4: 4.78046	Sterimol/L: 15.9686

Surface and Volume Properties
Accessible surface: 457.038	Positive charged surface: 281.536	Negative charged surface: 175.502	Volume: 212.25
Hydrophobic surface: 184.969	Hydrophilic surface: 272.069

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

MMs00829691
CHEMDIV-ZINC00040342