MMsINC Database Search


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MMsINC code: MMs02252810

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

O1CCOC(=O)C1c1ccccc1

InChI:

InChI=1/C10H10O3/c11-10-9(12-6-7-13-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6397 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -2.05809	SlogP: 1.3966	Reactive groups: 0

Topological Properties
Globularity: 0.0999337	Sterimol/B1: 2.98944	Sterimol/B2: 3.50715	Sterimol/B3: 3.86215
Sterimol/B4: 4.17996	Sterimol/L: 11.8625

Surface and Volume Properties
Accessible surface: 364.993	Positive charged surface: 230.575	Negative charged surface: 134.418	Volume: 169.5
Hydrophobic surface: 303.128	Hydrophilic surface: 61.865

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