MMsINC Database Search


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MMsINC code: MMs00790942

Type: Neutral
Formula: C₁₉H₂₀ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)\C=C(\Nc1ccc(OCCC)cc1)/C

InChI:

InChI=1/C19H20ClNO2/c1-3-12-23-18-10-8-17(9-11-18)21-14(2)13-19(22)15-4-6-16(20)7-5-15/h4-11,13,21H,3,12H2,1-2H3/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.512 kcal/mol

Physical Properties
Molecular Weight: 329.827 g/mol	logS: -5.17297	SlogP: 5.3274	Reactive groups: 1

Topological Properties
Globularity: 0.0891191	Sterimol/B1: 2.08708	Sterimol/B2: 3.27211	Sterimol/B3: 6.2614
Sterimol/B4: 6.62331	Sterimol/L: 19.946

Surface and Volume Properties
Accessible surface: 615.879	Positive charged surface: 342.971	Negative charged surface: 272.908	Volume: 321.75
Hydrophobic surface: 551.251	Hydrophilic surface: 64.628

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

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

MMs00790943
CHEMBRIDGE-ZINC04818976