MMsINC Database Search


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MMsINC code: MMs02499841

Type: Neutral
Formula: C₁₆H₂₂O₃

SMILES:

O1CCOC12CC(C)C(OCc1ccccc1)CC2

InChI:

InChI=1/C16H22O3/c1-13-11-16(18-9-10-19-16)8-7-15(13)17-12-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4146 kcal/mol

Physical Properties
Molecular Weight: 262.349 g/mol	logS: -3.14885	SlogP: 3.4013	Reactive groups: 0

Topological Properties
Globularity: 0.137781	Sterimol/B1: 2.19385	Sterimol/B2: 2.98738	Sterimol/B3: 4.53469
Sterimol/B4: 7.45197	Sterimol/L: 14.6529

Surface and Volume Properties
Accessible surface: 502.228	Positive charged surface: 363.568	Negative charged surface: 138.659	Volume: 270.375
Hydrophobic surface: 462.963	Hydrophilic surface: 39.265

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.