MMsINC Database Search


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MMsINC code: MMs03374235

Type: Neutral
Formula: C₁₁H₁₆O₃

SMILES:

O(C(C)C)c1ccc(OC)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1888 kcal/mol

Physical Properties
Molecular Weight: 196.246 g/mol	logS: -2.19044	SlogP: 2.491	Reactive groups: 0

Topological Properties
Globularity: 0.0723957	Sterimol/B1: 2.1809	Sterimol/B2: 2.84151	Sterimol/B3: 4.35135
Sterimol/B4: 7.25705	Sterimol/L: 12.6782

Surface and Volume Properties
Accessible surface: 429.904	Positive charged surface: 334.912	Negative charged surface: 94.9924	Volume: 202.375
Hydrophobic surface: 366.053	Hydrophilic surface: 63.851

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.