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MMsINC code: MMs00539211

Type: Ionized
Formula: C₁₈H₁₇ClNO₃-

SMILES:

Clc1ccc(cc1)C(NC(=O)CCc1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C18H18ClNO3/c19-15-9-7-14(8-10-15)16(12-18(22)23)20-17(21)11-6-13-4-2-1-3-5-13/h1-5,7-10,16H,6,11-12H2,(H,20,21)(H,22,23)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7568 kcal/mol

Physical Properties
Molecular Weight: 330.791 g/mol	logS: -4.1148	SlogP: 2.36557	Reactive groups: 0

Topological Properties
Globularity: 0.094234	Sterimol/B1: 3.13355	Sterimol/B2: 4.08748	Sterimol/B3: 5.78225
Sterimol/B4: 6.69488	Sterimol/L: 16.1454

Surface and Volume Properties
Accessible surface: 590.219	Positive charged surface: 292.807	Negative charged surface: 297.412	Volume: 310.375
Hydrophobic surface: 476.945	Hydrophilic surface: 113.274

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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Parent related molecule:

MMs00539210
CHEMBLOCK-ZINC03628934