MMsINC Database Search


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MMsINC code: MMs00778338

Type: Neutral
Formula: C₁₈H₂₁ClO₃

SMILES:

Clc1ccc(OCCCOc2ccc(OCC)cc2)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.792 kcal/mol

Physical Properties
Molecular Weight: 320.816 g/mol	logS: -4.7541	SlogP: 4.89502	Reactive groups: 0

Topological Properties
Globularity: 0.00739099	Sterimol/B1: 2.37878	Sterimol/B2: 2.51086	Sterimol/B3: 3.22597
Sterimol/B4: 6.37939	Sterimol/L: 20.7018

Surface and Volume Properties
Accessible surface: 623.978	Positive charged surface: 378.017	Negative charged surface: 245.962	Volume: 315.125
Hydrophobic surface: 580.654	Hydrophilic surface: 43.324

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.