MMsINC Database Search


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MMsINC code: MMs00778381

Type: Neutral
Formula: C₁₈H₂₁ClO₃

SMILES:

Clc1ccc(OCCOc2ccc(cc2OC)C)cc1CC

InChI:

InChI=1/C18H21ClO3/c1-4-14-12-15(6-7-16(14)19)21-9-10-22-17-8-5-13(2)11-18(17)20-3/h5-8,11-12H,4,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4142 kcal/mol

Physical Properties
Molecular Weight: 320.816 g/mol	logS: -5.21426	SlogP: 4.67719	Reactive groups: 0

Topological Properties
Globularity: 0.0688472	Sterimol/B1: 2.23018	Sterimol/B2: 3.98964	Sterimol/B3: 5.27502
Sterimol/B4: 5.50277	Sterimol/L: 17.905

Surface and Volume Properties
Accessible surface: 610.591	Positive charged surface: 396.524	Negative charged surface: 214.067	Volume: 313.375
Hydrophobic surface: 570.52	Hydrophilic surface: 40.071

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.