MMsINC Database Search


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MMsINC code: MMs00020918

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

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

InChI:

InChI=1/C10H10O3/c1-8(11)13-7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.55 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -2.10532	SlogP: 1.4324	Reactive groups: 0

Topological Properties
Globularity: 0.0126378	Sterimol/B1: 2.37657	Sterimol/B2: 2.51218	Sterimol/B3: 3.64534
Sterimol/B4: 4.12532	Sterimol/L: 13.6163

Surface and Volume Properties
Accessible surface: 387.783	Positive charged surface: 216.069	Negative charged surface: 171.714	Volume: 171.875
Hydrophobic surface: 302.006	Hydrophilic surface: 85.777

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.