MMsINC Database Search


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MMsINC code: MMs03417175

Type: Neutral
Formula: C₁₉H₁₈ClNO₃

SMILES:

Clc1ccccc1\C=C/C(=O)Nc1cc(ccc1)C(OCCC)=O

InChI:

InChI=1/C19H18ClNO3/c1-2-12-24-19(23)15-7-5-8-16(13-15)21-18(22)11-10-14-6-3-4-9-17(14)20/h3-11,13H,2,12H2,1H3,(H,21,22)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6115 kcal/mol

Physical Properties
Molecular Weight: 343.81 g/mol	logS: -5.50569	SlogP: 4.5587	Reactive groups: 0

Topological Properties
Globularity: 0.0644079	Sterimol/B1: 3.91709	Sterimol/B2: 4.04722	Sterimol/B3: 4.57592
Sterimol/B4: 7.96082	Sterimol/L: 16.4733

Surface and Volume Properties
Accessible surface: 621.483	Positive charged surface: 355.468	Negative charged surface: 266.015	Volume: 324.75
Hydrophobic surface: 535.485	Hydrophilic surface: 85.998

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.