MMsINC Database Search


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MMsINC code: MMs02332549

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O1CC1COc1ccccc1OC

InChI:

InChI=1/C10H12O3/c1-11-9-4-2-3-5-10(9)13-7-8-6-12-8/h2-5,8H,6-7H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6931 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.77712	SlogP: 1.4728	Reactive groups: 1

Topological Properties
Globularity: 0.0235684	Sterimol/B1: 2.37776	Sterimol/B2: 2.57436	Sterimol/B3: 2.9362
Sterimol/B4: 7.20694	Sterimol/L: 12.0172

Surface and Volume Properties
Accessible surface: 401.661	Positive charged surface: 258.852	Negative charged surface: 142.81	Volume: 179.5
Hydrophobic surface: 359.708	Hydrophilic surface: 41.953

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