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MMsINC code: MMs00831561

Type: Neutral
Formula: C₁₁H₁₀O₄

SMILES:

O(C(=O)/C(/O)=C/C(=O)c1ccccc1)C

InChI:

InChI=1/C11H10O4/c1-15-11(14)10(13)7-9(12)8-5-3-2-4-6-8/h2-7,13H,1H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1494 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -2.27786	SlogP: 1.4842	Reactive groups: 1

Topological Properties
Globularity: 0.00642864	Sterimol/B1: 2.28166	Sterimol/B2: 2.45225	Sterimol/B3: 3.71871
Sterimol/B4: 4.37344	Sterimol/L: 14.7273

Surface and Volume Properties
Accessible surface: 412.073	Positive charged surface: 241.792	Negative charged surface: 170.281	Volume: 191.625
Hydrophobic surface: 304.688	Hydrophilic surface: 107.385

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00831562
CHEMDIV-ZINC00085407