MMsINC Database Search


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MMsINC code: MMs02263732

Type: Neutral
Formula: C₁₁H₁₆O₃

SMILES:

O(CC(O)(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C11H16O3/c1-11(2,12)8-14-10-6-4-9(13-3)5-7-10/h4-7,12H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5305 kcal/mol

Physical Properties
Molecular Weight: 196.246 g/mol	logS: -1.93752	SlogP: 1.8449	Reactive groups: 0

Topological Properties
Globularity: 0.0641072	Sterimol/B1: 2.37421	Sterimol/B2: 3.83124	Sterimol/B3: 3.88696
Sterimol/B4: 4.87502	Sterimol/L: 13.8387

Surface and Volume Properties
Accessible surface: 431.267	Positive charged surface: 299.562	Negative charged surface: 131.705	Volume: 201.75
Hydrophobic surface: 340.204	Hydrophilic surface: 91.063

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.