MMsINC Database Search


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MMsINC code: MMs02807257

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O1CCCOC1c1ccc(O)cc1

InChI:

InChI=1/C10H12O3/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5,10-11H,1,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3775 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.51311	SlogP: 1.9232	Reactive groups: 0

Topological Properties
Globularity: 0.0608305	Sterimol/B1: 2.44686	Sterimol/B2: 2.56665	Sterimol/B3: 3.45332
Sterimol/B4: 4.91436	Sterimol/L: 12.5271

Surface and Volume Properties
Accessible surface: 380.833	Positive charged surface: 271.283	Negative charged surface: 109.55	Volume: 174.25
Hydrophobic surface: 317.763	Hydrophilic surface: 63.07

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.