MMsINC Database Search


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MMsINC code: MMs02945158

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1cc(ccc1C)C(=O)NCCOc1cc(cc(c1)C)C

InChI:

InChI=1/C18H20ClNO2/c1-12-8-13(2)10-16(9-12)22-7-6-20-18(21)15-5-4-14(3)17(19)11-15/h4-5,8-11H,6-7H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4386 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -5.21833	SlogP: 4.07406	Reactive groups: 0

Topological Properties
Globularity: 0.0669972	Sterimol/B1: 2.987	Sterimol/B2: 3.18809	Sterimol/B3: 4.56185
Sterimol/B4: 6.91154	Sterimol/L: 16.807

Surface and Volume Properties
Accessible surface: 607.783	Positive charged surface: 347.24	Negative charged surface: 260.543	Volume: 311.75
Hydrophobic surface: 562.812	Hydrophilic surface: 44.971

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.