MMsINC Database Search


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MMsINC code: MMs01625031

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(C)c(NC(=O)CCc2ccccc2OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2549 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.2434	SlogP: 4.22829	Reactive groups: 0

Topological Properties
Globularity: 0.079489	Sterimol/B1: 2.51611	Sterimol/B2: 2.62668	Sterimol/B3: 5.0669
Sterimol/B4: 6.63458	Sterimol/L: 17.3711

Surface and Volume Properties
Accessible surface: 561.045	Positive charged surface: 332.486	Negative charged surface: 228.559	Volume: 294.875
Hydrophobic surface: 527.511	Hydrophilic surface: 33.534

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.