MMsINC Database Search


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MMsINC code: MMs01233609

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(OC(C(=O)Nc2ccc(cc2)C)(C)C)cc1

InChI:

InChI=1/C17H18ClNO2/c1-12-4-8-14(9-5-12)19-16(20)17(2,3)21-15-10-6-13(18)7-11-15/h4-11H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.849 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.29432	SlogP: 4.44452	Reactive groups: 0

Topological Properties
Globularity: 0.120867	Sterimol/B1: 3.26815	Sterimol/B2: 3.89684	Sterimol/B3: 5.11411
Sterimol/B4: 6.40284	Sterimol/L: 14.6154

Surface and Volume Properties
Accessible surface: 549.394	Positive charged surface: 287.045	Negative charged surface: 262.349	Volume: 290
Hydrophobic surface: 493.513	Hydrophilic surface: 55.881

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.