MMsINC Database Search


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MMsINC code: MMs01231030

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cccc(NC(=O)c2ccc(OC(C)C)cc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0111 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.95443	SlogP: 4.68792	Reactive groups: 0

Topological Properties
Globularity: 0.0323976	Sterimol/B1: 2.05439	Sterimol/B2: 3.10741	Sterimol/B3: 3.86414
Sterimol/B4: 6.54948	Sterimol/L: 17.6338

Surface and Volume Properties
Accessible surface: 551.867	Positive charged surface: 295.627	Negative charged surface: 256.241	Volume: 290.625
Hydrophobic surface: 472.035	Hydrophilic surface: 79.832

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.