MMsINC Database Search


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MMsINC code: MMs00005664

Type: Neutral
Formula: C₈H₈O₃

SMILES:

O1c2cc(ccc2OC1)CO

InChI:

InChI=1/C8H8O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,9H,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8739 kcal/mol

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -1.111	SlogP: 1.174	Reactive groups: 0

Topological Properties
Globularity: 0.0451821	Sterimol/B1: 2.48492	Sterimol/B2: 2.82838	Sterimol/B3: 2.87127
Sterimol/B4: 4.84623	Sterimol/L: 11.1748

Surface and Volume Properties
Accessible surface: 328.949	Positive charged surface: 224.299	Negative charged surface: 104.65	Volume: 139.5
Hydrophobic surface: 208.224	Hydrophilic surface: 120.725

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.