MMsINC Database Search


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MMsINC code: MMs03502839

Type: Neutral
Formula: C₈H₁₀O₃

SMILES:

Oc1cc(O)ccc1C(O)C

InChI:

InChI=1/C8H10O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-5,9-11H,1H3/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5629 kcal/mol

Physical Properties
Molecular Weight: 154.165 g/mol	logS: -0.75921	SlogP: 1.2466	Reactive groups: 0

Topological Properties
Globularity: 0.0938739	Sterimol/B1: 2.24025	Sterimol/B2: 3.54309	Sterimol/B3: 3.79881
Sterimol/B4: 3.92779	Sterimol/L: 10.6887

Surface and Volume Properties
Accessible surface: 338.137	Positive charged surface: 217.37	Negative charged surface: 120.767	Volume: 147.125
Hydrophobic surface: 181.831	Hydrophilic surface: 156.306

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.