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MMsINC code: MMs00539009

Type: Ionized
Formula: C₁₈H₁₇ClNO₄-

SMILES:

Clc1ccc(cc1)C(NC(=O)COc1ccccc1C)CC(=O)[O-]

InChI:

InChI=1/C18H18ClNO4/c1-12-4-2-3-5-16(12)24-11-17(21)20-15(10-18(22)23)13-6-8-14(19)9-7-13/h2-9,15H,10-11H2,1H3,(H,20,21)(H,22,23)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9772 kcal/mol

Physical Properties
Molecular Weight: 346.79 g/mol	logS: -4.4087	SlogP: 2.12022	Reactive groups: 0

Topological Properties
Globularity: 0.0732582	Sterimol/B1: 2.53499	Sterimol/B2: 3.65697	Sterimol/B3: 5.21429
Sterimol/B4: 8.61647	Sterimol/L: 16.0337

Surface and Volume Properties
Accessible surface: 605.599	Positive charged surface: 303.71	Negative charged surface: 301.889	Volume: 318.5
Hydrophobic surface: 486.375	Hydrophilic surface: 119.224

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

search links for this molecule:

Parent related molecule:

MMs00539008
CHEMBLOCK-ZINC03626957