MMsINC Database Search


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MMsINC code: MMs01222236

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(C)c(OCC(=O)NC(C)c2ccccc2)cc1

InChI:

InChI=1/C17H18ClNO2/c1-12-10-15(18)8-9-16(12)21-11-17(20)19-13(2)14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4108 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.5977	SlogP: 4.00012	Reactive groups: 0

Topological Properties
Globularity: 0.0458962	Sterimol/B1: 1.969	Sterimol/B2: 2.92605	Sterimol/B3: 4.40411
Sterimol/B4: 6.7752	Sterimol/L: 17.7589

Surface and Volume Properties
Accessible surface: 571.142	Positive charged surface: 305.214	Negative charged surface: 265.928	Volume: 293.25
Hydrophobic surface: 511.79	Hydrophilic surface: 59.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.