MMsINC Database Search


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MMsINC code: MMs02138696

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

O(CC(O)=O)c1ccccc1C(=O)C

InChI:

InChI=1/C10H10O4/c1-7(11)8-4-2-3-5-9(8)14-6-10(12)13/h2-5H,6H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8466 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.74337	SlogP: 1.3526	Reactive groups: 0

Topological Properties
Globularity: 0.0186367	Sterimol/B1: 2.37474	Sterimol/B2: 2.44561	Sterimol/B3: 2.51317
Sterimol/B4: 7.35034	Sterimol/L: 11.7334

Surface and Volume Properties
Accessible surface: 388.373	Positive charged surface: 227.183	Negative charged surface: 161.191	Volume: 179.375
Hydrophobic surface: 252.61	Hydrophilic surface: 135.763

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02138697
MAYBRIDGE-ZINC00137688