MMsINC Database Search


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MMsINC code: MMs00012444

Type: Neutral
Formula: C₁₀H₁₄O₄

SMILES:

O(CCO)c1ccccc1OCCO

InChI:

InChI=1/C10H14O4/c11-5-7-13-9-3-1-2-4-10(9)14-8-6-12/h1-4,11-12H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4395 kcal/mol

Physical Properties
Molecular Weight: 198.218 g/mol	logS: -1.08056	SlogP: 0.4288	Reactive groups: 0

Topological Properties
Globularity: 0.0510409	Sterimol/B1: 2.42078	Sterimol/B2: 2.79498	Sterimol/B3: 2.87237
Sterimol/B4: 7.77928	Sterimol/L: 11.8992

Surface and Volume Properties
Accessible surface: 438.579	Positive charged surface: 325.136	Negative charged surface: 113.443	Volume: 192.125
Hydrophobic surface: 323.753	Hydrophilic surface: 114.826

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.