MMsINC Database Search


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MMsINC code: MMs00064393

Type: Neutral
Formula: C₁₁H₁₁NO₆

SMILES:

OC(=O)c1ccc(cc1NCCC(O)=O)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2191 kcal/mol

Physical Properties
Molecular Weight: 253.21 g/mol	logS: -0.9979	SlogP: 0.9696	Reactive groups: 0

Topological Properties
Globularity: 0.0128077	Sterimol/B1: 2.42527	Sterimol/B2: 2.48411	Sterimol/B3: 5.09162
Sterimol/B4: 6.22286	Sterimol/L: 13.3369

Surface and Volume Properties
Accessible surface: 453.47	Positive charged surface: 268.537	Negative charged surface: 184.933	Volume: 211.75
Hydrophobic surface: 161.749	Hydrophilic surface: 291.721

Pharmacophoric Properties
Hydrogen bond donors: 7	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

MMs00064394
ASINEX-ZINC00048205