MMsINC Database Search


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MMsINC code: MMs00696274

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1ccc(OCCCC(=O)NC(C)c2ccccc2)cc1

InChI:

InChI=1/C18H20ClNO2/c1-14(15-6-3-2-4-7-15)20-18(21)8-5-13-22-17-11-9-16(19)10-12-17/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9889 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -4.52092	SlogP: 4.4719	Reactive groups: 0

Topological Properties
Globularity: 0.0321084	Sterimol/B1: 2.15608	Sterimol/B2: 2.30694	Sterimol/B3: 4.96386
Sterimol/B4: 6.18999	Sterimol/L: 20.2301

Surface and Volume Properties
Accessible surface: 611.468	Positive charged surface: 338.164	Negative charged surface: 273.304	Volume: 310.875
Hydrophobic surface: 550.308	Hydrophilic surface: 61.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.