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MMsINC code: MMs01419065

Type: Neutral
Formula: C₁₈H₁₇ClNO₃-

SMILES:

Clc1ccc(cc1)C(NC(=O)c1cc(C)c(cc1)C)CC(=O)[O-]

InChI:

InChI=1/C18H18ClNO3/c1-11-3-4-14(9-12(11)2)18(23)20-16(10-17(21)22)13-5-7-15(19)8-6-13/h3-9,16H,10H2,1-2H3,(H,20,23)(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0291 kcal/mol

Physical Properties
Molecular Weight: 330.791 g/mol	logS: -5.11925	SlogP: 2.66344	Reactive groups: 0

Topological Properties
Globularity: 0.105457	Sterimol/B1: 3.42446	Sterimol/B2: 4.35036	Sterimol/B3: 5.94089
Sterimol/B4: 6.01629	Sterimol/L: 15.0838

Surface and Volume Properties
Accessible surface: 573.314	Positive charged surface: 280.126	Negative charged surface: 293.188	Volume: 309
Hydrophobic surface: 464.543	Hydrophilic surface: 108.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01419066
ENAMINE-ZINC03399309