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MMsINC code: MMs00088051

Type: Neutral
Formula: C₁₁H₉NO₅

SMILES:

O=C1N(CCO)C(=O)c2c1cc(cc2)C(O)=O

InChI:

InChI=1/C11H9NO5/c13-4-3-12-9(14)7-2-1-6(11(16)17)5-8(7)10(12)15/h1-2,5,13H,3-4H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5742 kcal/mol

Physical Properties
Molecular Weight: 235.195 g/mol	logS: -1.70159	SlogP: -0.0269	Reactive groups: 0

Topological Properties
Globularity: 0.0534265	Sterimol/B1: 2.83092	Sterimol/B2: 3.07062	Sterimol/B3: 3.41079
Sterimol/B4: 5.26691	Sterimol/L: 13.8568

Surface and Volume Properties
Accessible surface: 416.383	Positive charged surface: 257.574	Negative charged surface: 158.809	Volume: 198.375
Hydrophobic surface: 204.564	Hydrophilic surface: 211.819

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00088052
ASINEX-ZINC00187849