MMsINC Database Search


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MMsINC code: MMs00007399

Type: Neutral
Formula: C₁₀H₁₄O₄

SMILES:

O(CC(O)CO)c1ccccc1OC

InChI:

InChI=1/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.14 kcal/mol

Physical Properties
Molecular Weight: 198.218 g/mol	logS: -1.08056	SlogP: 0.4272	Reactive groups: 0

Topological Properties
Globularity: 0.04005	Sterimol/B1: 2.44699	Sterimol/B2: 2.57112	Sterimol/B3: 3.31992
Sterimol/B4: 7.2666	Sterimol/L: 12.9645

Surface and Volume Properties
Accessible surface: 426.086	Positive charged surface: 310.433	Negative charged surface: 115.653	Volume: 192
Hydrophobic surface: 316.659	Hydrophilic surface: 109.427

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