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MMsINC code: MMs02390451

Type: Neutral
Formula: C₁₁H₁₀O₄

SMILES:

OC(=O)/C(=C\C(O)=O)/Cc1ccccc1

InChI:

InChI=1/C11H10O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)(H,14,15)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.949 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -1.927	SlogP: 1.32467	Reactive groups: 0

Topological Properties
Globularity: 0.131781	Sterimol/B1: 2.62619	Sterimol/B2: 3.76369	Sterimol/B3: 4.00298
Sterimol/B4: 6.04214	Sterimol/L: 10.3734

Surface and Volume Properties
Accessible surface: 388.609	Positive charged surface: 215.773	Negative charged surface: 172.836	Volume: 190.25
Hydrophobic surface: 228.396	Hydrophilic surface: 160.213

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02390452
NCID-ZINC04536707