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MMsINC code: MMs02144449

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

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

InChI:

InChI=1/C10H10O4/c1-14-10(13)8(9(11)12)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,11,12)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2378 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.69848	SlogP: 1.0278	Reactive groups: 0

Topological Properties
Globularity: 0.187264	Sterimol/B1: 2.35678	Sterimol/B2: 3.63255	Sterimol/B3: 3.8847
Sterimol/B4: 6.14836	Sterimol/L: 12.1358

Surface and Volume Properties
Accessible surface: 394.478	Positive charged surface: 249.31	Negative charged surface: 145.167	Volume: 176.75
Hydrophobic surface: 279.296	Hydrophilic surface: 115.182

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02144450
MAYBRIDGE-ZINC00162560