MMsINC Database Search


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MMsINC code: MMs02664064

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(NC(=O)c2ccc(cc2)C(C)(C)C)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6611 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.74679	SlogP: 4.5954	Reactive groups: 0

Topological Properties
Globularity: 0.0386611	Sterimol/B1: 2.16192	Sterimol/B2: 4.34185	Sterimol/B3: 4.74443
Sterimol/B4: 4.8494	Sterimol/L: 16.4165

Surface and Volume Properties
Accessible surface: 544.803	Positive charged surface: 291.042	Negative charged surface: 253.76	Volume: 289.5
Hydrophobic surface: 413.514	Hydrophilic surface: 131.289

Pharmacophoric Properties
Hydrogen bond donors: 2	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.