MMsINC Database Search


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MMsINC code: MMs02248596

Type: Neutral
Formula: C₁₁H₁₆O₃

SMILES:

O(C)c1cc(ccc1OC)C(OC)C

InChI:

InChI=1/C11H16O3/c1-8(12-2)9-5-6-10(13-3)11(7-9)14-4/h5-8H,1-4H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0314 kcal/mol

Physical Properties
Molecular Weight: 196.246 g/mol	logS: -1.92905	SlogP: 2.5067	Reactive groups: 0

Topological Properties
Globularity: 0.114387	Sterimol/B1: 2.09292	Sterimol/B2: 3.77403	Sterimol/B3: 4.92956
Sterimol/B4: 5.75097	Sterimol/L: 12.7782

Surface and Volume Properties
Accessible surface: 432.782	Positive charged surface: 355.295	Negative charged surface: 77.4875	Volume: 204.25
Hydrophobic surface: 389.625	Hydrophilic surface: 43.157

Pharmacophoric Properties
Hydrogen bond donors: 0	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.