MMsINC Database Search


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MMsINC code: MMs01714825

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1ccccc1C(=O)N(Cc1cccc(OC)c1OC)C

InChI:

InChI=1/C17H18ClNO3/c1-19(17(20)13-8-4-5-9-14(13)18)11-12-7-6-10-15(21-2)16(12)22-3/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.56 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.02797	SlogP: 3.8958	Reactive groups: 0

Topological Properties
Globularity: 0.167964	Sterimol/B1: 2.643	Sterimol/B2: 3.1367	Sterimol/B3: 5.09105
Sterimol/B4: 6.94578	Sterimol/L: 14.5191

Surface and Volume Properties
Accessible surface: 529.121	Positive charged surface: 362.824	Negative charged surface: 166.297	Volume: 301.375
Hydrophobic surface: 504.721	Hydrophilic surface: 24.4

Pharmacophoric Properties
Hydrogen bond donors: 0	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.