MMsINC Database Search


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MMsINC code: MMs00022438

Type: Neutral
Formula: C₉H₁₂O₄

SMILES:

O(C)c1cc(cc(OC)c1O)CO

InChI:

InChI=1/C9H12O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-4,10-11H,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2024 kcal/mol

Physical Properties
Molecular Weight: 184.191 g/mol	logS: -0.89471	SlogP: 1.1681	Reactive groups: 0

Topological Properties
Globularity: 0.0491894	Sterimol/B1: 2.44194	Sterimol/B2: 2.65917	Sterimol/B3: 3.94786
Sterimol/B4: 6.35943	Sterimol/L: 11.859

Surface and Volume Properties
Accessible surface: 396.248	Positive charged surface: 318.538	Negative charged surface: 77.7103	Volume: 173.75
Hydrophobic surface: 266.901	Hydrophilic surface: 129.347

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.