MMsINC Database Search


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MMsINC code: MMs03679366

Type: Neutral
Formula: C₁₈H₂₀ClNO₃

SMILES:

Clc1cc(cc(OCC)c1OCc1ccccc1)C(=O)NCC

InChI:

InChI=1/C18H20ClNO3/c1-3-20-18(21)14-10-15(19)17(16(11-14)22-4-2)23-12-13-8-6-5-7-9-13/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)=71.5971 kcal/mol

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

Topological Properties
Globularity: 0.0158131	Sterimol/B1: 2.69543	Sterimol/B2: 2.74808	Sterimol/B3: 3.39111
Sterimol/B4: 8.50292	Sterimol/L: 18.4841

Surface and Volume Properties
Accessible surface: 609.331	Positive charged surface: 364.838	Negative charged surface: 244.493	Volume: 320.625
Hydrophobic surface: 507.791	Hydrophilic surface: 101.54

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.