MMsINC Database Search


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MMsINC code: MMs03364689

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O1c2c(OCC1)cccc2OC

InChI:

InChI=1/C9H10O3/c1-10-7-3-2-4-8-9(7)12-6-5-11-8/h2-4H,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7941 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.68486	SlogP: 1.4664	Reactive groups: 0

Topological Properties
Globularity: 0.0460199	Sterimol/B1: 2.49583	Sterimol/B2: 2.83986	Sterimol/B3: 2.98157
Sterimol/B4: 5.96818	Sterimol/L: 10.7084

Surface and Volume Properties
Accessible surface: 351.47	Positive charged surface: 274.016	Negative charged surface: 77.4534	Volume: 158.25
Hydrophobic surface: 323.847	Hydrophilic surface: 27.623

Pharmacophoric Properties
Hydrogen bond donors: 0	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.