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MMsINC code: MMs00539021

Type: Ionized
Formula: C₁₈H₁₇ClNO₅-

SMILES:

Clc1ccc(cc1)C(NC(=O)COc1ccc(OC)cc1)CC(=O)[O-]

InChI:

InChI=1/C18H18ClNO5/c1-24-14-6-8-15(9-7-14)25-11-17(21)20-16(10-18(22)23)12-2-4-13(19)5-3-12/h2-9,16H,10-11H2,1H3,(H,20,21)(H,22,23)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6089 kcal/mol

Physical Properties
Molecular Weight: 362.789 g/mol	logS: -4.29861	SlogP: 1.8204	Reactive groups: 0

Topological Properties
Globularity: 0.0520923	Sterimol/B1: 3.47572	Sterimol/B2: 4.06114	Sterimol/B3: 6.09233
Sterimol/B4: 6.26857	Sterimol/L: 18.1679

Surface and Volume Properties
Accessible surface: 629.146	Positive charged surface: 341.257	Negative charged surface: 287.889	Volume: 326.25
Hydrophobic surface: 495.486	Hydrophilic surface: 133.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00539020
CHEMBLOCK-ZINC03626971