MMsINC Database Search


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MMsINC code: MMs02843675

Type: Neutral
Formula: C₁₇H₂₃ClO₃

SMILES:

Clc1ccccc1OCC(OC1CC(CC(C1)C)(C)C)=O

InChI:

InChI=1/C17H23ClO3/c1-12-8-13(10-17(2,3)9-12)21-16(19)11-20-15-7-5-4-6-14(15)18/h4-7,12-13H,8-11H2,1-3H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0007 kcal/mol

Physical Properties
Molecular Weight: 310.821 g/mol	logS: -5.59452	SlogP: 4.4768	Reactive groups: 1

Topological Properties
Globularity: 0.0672783	Sterimol/B1: 2.28867	Sterimol/B2: 2.72302	Sterimol/B3: 5.27868
Sterimol/B4: 7.28896	Sterimol/L: 17.0564

Surface and Volume Properties
Accessible surface: 573.586	Positive charged surface: 344.198	Negative charged surface: 229.388	Volume: 304.75
Hydrophobic surface: 479.545	Hydrophilic surface: 94.041

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.