MMsINC Database Search


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MMsINC code: MMs03033645

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

O1CC(OCc2ccccc2C)(COC1CC)C

InChI:

InChI=1/C15H22O3/c1-4-14-16-10-15(3,11-17-14)18-9-13-8-6-5-7-12(13)2/h5-8,14H,4,9-11H2,1-3H3/t14-,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6442 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -3.14604	SlogP: 3.31962	Reactive groups: 0

Topological Properties
Globularity: 0.0788939	Sterimol/B1: 2.41141	Sterimol/B2: 3.552	Sterimol/B3: 5.21758
Sterimol/B4: 5.32248	Sterimol/L: 15.9331

Surface and Volume Properties
Accessible surface: 509.108	Positive charged surface: 348.617	Negative charged surface: 160.491	Volume: 262.5
Hydrophobic surface: 455.736	Hydrophilic surface: 53.372

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.