MMsINC Database Search


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MMsINC code: MMs00616250

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1c(cc(OCC(=O)Nc2ccc(cc2)CC)cc1C)C

InChI:

InChI=1/C18H20ClNO2/c1-4-14-5-7-15(8-6-14)20-17(21)11-22-16-9-12(2)18(19)13(3)10-16/h5-10H,4,11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.109 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -5.47606	SlogP: 4.53671	Reactive groups: 0

Topological Properties
Globularity: 0.0188821	Sterimol/B1: 2.37258	Sterimol/B2: 3.88096	Sterimol/B3: 4.60308
Sterimol/B4: 4.73654	Sterimol/L: 19.7531

Surface and Volume Properties
Accessible surface: 598.711	Positive charged surface: 354.292	Negative charged surface: 244.419	Volume: 310.375
Hydrophobic surface: 521.373	Hydrophilic surface: 77.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.