MMsINC Database Search


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MMsINC code: MMs00079688

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(OCC(=O)Nc2ccccc2C(C)C)cc1

InChI:

InChI=1/C17H18ClNO2/c1-12(2)15-5-3-4-6-16(15)19-17(20)11-21-14-9-7-13(18)8-10-14/h3-10,12H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6976 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.35689	SlogP: 4.4809	Reactive groups: 0

Topological Properties
Globularity: 0.0363671	Sterimol/B1: 2.43684	Sterimol/B2: 2.57112	Sterimol/B3: 4.78621
Sterimol/B4: 7.45112	Sterimol/L: 17.0585

Surface and Volume Properties
Accessible surface: 565.909	Positive charged surface: 304.956	Negative charged surface: 260.953	Volume: 294
Hydrophobic surface: 483.614	Hydrophilic surface: 82.295

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.