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MMsINC code: MMs01195097

Type: Ionized
Formula: C₁₉H₁₇ClNO₂-

SMILES:

Clc1ccc(cc1)C(CC(=O)[O-])c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C19H18ClNO2/c1-2-21-12-17(15-5-3-4-6-18(15)21)16(11-19(22)23)13-7-9-14(20)10-8-13/h3-10,12,16H,2,11H2,1H3,(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)=43.0592 kcal/mol

Physical Properties
Molecular Weight: 326.803 g/mol	logS: -4.44599	SlogP: 3.8529	Reactive groups: 0

Topological Properties
Globularity: 0.302157	Sterimol/B1: 2.33031	Sterimol/B2: 4.30791	Sterimol/B3: 5.24522
Sterimol/B4: 8.07545	Sterimol/L: 12.8566

Surface and Volume Properties
Accessible surface: 566.286	Positive charged surface: 279.936	Negative charged surface: 283.848	Volume: 313
Hydrophobic surface: 451.644	Hydrophilic surface: 114.642

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs01195096
COMGENEX-ZINC06724475