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MMsINC code: MMs01195098

Type: Neutral
Formula: C₁₉H₁₈ClNO₂

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)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.562 kcal/mol

Physical Properties
Molecular Weight: 327.811 g/mol	logS: -4.18554	SlogP: 5.1876	Reactive groups: 0

Topological Properties
Globularity: 0.3428	Sterimol/B1: 2.42716	Sterimol/B2: 4.9819	Sterimol/B3: 5.21079
Sterimol/B4: 7.78912	Sterimol/L: 13.7635

Surface and Volume Properties
Accessible surface: 559.815	Positive charged surface: 303.93	Negative charged surface: 253.576	Volume: 313
Hydrophobic surface: 453.094	Hydrophilic surface: 106.721

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01195099
COMGENEX-ZINC06724476