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MMsINC code: MMs01364322

Type: Neutral
Formula: C₁₂H₉NO₆

SMILES:

O=C1N(CC(OC)=O)C(=O)c2c1cc(cc2)C(O)=O

InChI:

InChI=1/C12H9NO6/c1-19-9(14)5-13-10(15)7-3-2-6(12(17)18)4-8(7)11(13)16/h2-4H,5H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.872 kcal/mol

Physical Properties
Molecular Weight: 263.205 g/mol	logS: -2.3123	SlogP: 0.1538	Reactive groups: 1

Topological Properties
Globularity: 0.062791	Sterimol/B1: 2.19703	Sterimol/B2: 3.44287	Sterimol/B3: 4.57269
Sterimol/B4: 4.72749	Sterimol/L: 15.8665

Surface and Volume Properties
Accessible surface: 456.377	Positive charged surface: 274.753	Negative charged surface: 181.625	Volume: 221
Hydrophobic surface: 235.271	Hydrophilic surface: 221.106

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01364323
ENAMINE-ZINC03311695