MMsINC Database Search


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MMsINC code: MMs01521619

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccccc1OCC(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C17H18ClNO2/c1-12(2)13-7-9-14(10-8-13)19-17(20)11-21-16-6-4-3-5-15(16)18/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)=87.2383 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.67034	SlogP: 4.4809	Reactive groups: 0

Topological Properties
Globularity: 0.0254363	Sterimol/B1: 2.50139	Sterimol/B2: 3.42592	Sterimol/B3: 4.21576
Sterimol/B4: 5.535	Sterimol/L: 18.6707

Surface and Volume Properties
Accessible surface: 568.927	Positive charged surface: 320.713	Negative charged surface: 248.214	Volume: 293.25
Hydrophobic surface: 479.928	Hydrophilic surface: 88.999

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.