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MMsINC code: MMs03068239

Type: Ionized
Formula: C₂₀H₁₉ClNO₂-

SMILES:

Clc1ccccc1-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CC(=O)[O-]

InChI:

InChI=1/C20H20ClNO2/c1-20(2,3)12-8-9-17-14(10-12)15(11-18(23)24)19(22-17)13-6-4-5-7-16(13)21/h4-10,22H,11H2,1-3H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4672 kcal/mol

Physical Properties
Molecular Weight: 340.83 g/mol	logS: -7.11515	SlogP: 4.07817	Reactive groups: 0

Topological Properties
Globularity: 0.0645165	Sterimol/B1: 3.11314	Sterimol/B2: 3.77233	Sterimol/B3: 4.12798
Sterimol/B4: 6.29903	Sterimol/L: 16.5297

Surface and Volume Properties
Accessible surface: 571.642	Positive charged surface: 297.356	Negative charged surface: 270.385	Volume: 331.25
Hydrophobic surface: 439.439	Hydrophilic surface: 132.203

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs03068238
PUBCHEM-ZINC03746133