MMsINC Database Search


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MMsINC code: MMs00061393

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(C)c(OCC(=O)Nc2cc(cc(c2)C)C)cc1

InChI:

InChI=1/C17H18ClNO2/c1-11-6-12(2)8-15(7-11)19-17(20)10-21-16-5-4-14(18)9-13(16)3/h4-9H,10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5061 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.27429	SlogP: 4.28276	Reactive groups: 0

Topological Properties
Globularity: 0.026338	Sterimol/B1: 2.37315	Sterimol/B2: 2.71678	Sterimol/B3: 3.69994
Sterimol/B4: 6.56942	Sterimol/L: 18.1288

Surface and Volume Properties
Accessible surface: 574.339	Positive charged surface: 321.471	Negative charged surface: 252.868	Volume: 293.5
Hydrophobic surface: 527.165	Hydrophilic surface: 47.174

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.