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MMsINC code: MMs02178514

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

OC(=O)\C=C\c1ccc(cc1N)\C=C\C(O)=O

InChI:

InChI=1/C12H11NO4/c13-10-7-8(2-5-11(14)15)1-3-9(10)4-6-12(16)17/h1-7H,13H2,(H,14,15)(H,16,17)/b5-2+,6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8788 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -2.0562	SlogP: 1.4644	Reactive groups: 0

Topological Properties
Globularity: 7.2397e-08	Sterimol/B1: 2.09708	Sterimol/B2: 2.09773	Sterimol/B3: 3.17112
Sterimol/B4: 5.71454	Sterimol/L: 15.8086

Surface and Volume Properties
Accessible surface: 444.634	Positive charged surface: 227.055	Negative charged surface: 217.58	Volume: 213.625
Hydrophobic surface: 190.193	Hydrophilic surface: 254.441

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs02178515
MDPI-ZINC03845223