MMsINC Database Search


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MMsINC code: MMs03546425

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O1c2c(OCC1CCO)cccc2

InChI:

InChI=1/C10H12O3/c11-6-5-8-7-12-9-3-1-2-4-10(9)13-8/h1-4,8,11H,5-7H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3097 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.63371	SlogP: 1.2088	Reactive groups: 0

Topological Properties
Globularity: 0.0441925	Sterimol/B1: 2.73753	Sterimol/B2: 2.99872	Sterimol/B3: 3.76529
Sterimol/B4: 4.44067	Sterimol/L: 12.6753

Surface and Volume Properties
Accessible surface: 387.447	Positive charged surface: 268.663	Negative charged surface: 118.784	Volume: 175.5
Hydrophobic surface: 318.926	Hydrophilic surface: 68.521

Pharmacophoric Properties
Hydrogen bond donors: 1	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.