MMsINC Database Search


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MMsINC code: MMs00634272

Type: Neutral
Formula: C₁₈H₂₀ClNO₃

SMILES:

Clc1cc(cc(OCC)c1OCC)C(=O)NCc1ccccc1

InChI:

InChI=1/C18H20ClNO3/c1-3-22-16-11-14(10-15(19)17(16)23-4-2)18(21)20-12-13-8-6-5-7-9-13/h5-11H,3-4,12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1705 kcal/mol

Physical Properties
Molecular Weight: 333.815 g/mol	logS: -4.78838	SlogP: 4.3338	Reactive groups: 0

Topological Properties
Globularity: 0.0410738	Sterimol/B1: 2.55878	Sterimol/B2: 3.61694	Sterimol/B3: 3.70205
Sterimol/B4: 8.26255	Sterimol/L: 16.8922

Surface and Volume Properties
Accessible surface: 620.255	Positive charged surface: 369.327	Negative charged surface: 250.928	Volume: 321
Hydrophobic surface: 518.503	Hydrophilic surface: 101.752

Pharmacophoric Properties
Hydrogen bond donors: 1	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.