MMsINC Database Search


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MMsINC code: MMs02128912

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

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

InChI:

InChI=1/C10H10O4/c1-7(11)14-9(10(12)13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9167 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.76981	SlogP: 1.4709	Reactive groups: 0

Topological Properties
Globularity: 0.162479	Sterimol/B1: 2.46825	Sterimol/B2: 3.11355	Sterimol/B3: 3.63259
Sterimol/B4: 6.1134	Sterimol/L: 12.0394

Surface and Volume Properties
Accessible surface: 399.232	Positive charged surface: 218.606	Negative charged surface: 180.625	Volume: 180.125
Hydrophobic surface: 280.162	Hydrophilic surface: 119.07

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

MMs02128913
MAYBRIDGE-ZINC00081252