MMsINC Database Search


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MMsINC code: MMs01608343

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(C)c(OCC(=O)NCc2ccccc2)c(c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8033 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.43096	SlogP: 3.91844	Reactive groups: 0

Topological Properties
Globularity: 0.0538388	Sterimol/B1: 2.24287	Sterimol/B2: 3.61874	Sterimol/B3: 4.15488
Sterimol/B4: 7.25797	Sterimol/L: 17.9105

Surface and Volume Properties
Accessible surface: 572.05	Positive charged surface: 308.703	Negative charged surface: 263.347	Volume: 297.125
Hydrophobic surface: 514.638	Hydrophilic surface: 57.412

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.