MMsINC Database Search


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MMsINC code: MMs00790943

Type: Tautomer
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)=106.446 kcal/mol

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

Topological Properties
Globularity: 0.0761744	Sterimol/B1: 2.2624	Sterimol/B2: 4.39705	Sterimol/B3: 4.42674
Sterimol/B4: 7.33333	Sterimol/L: 19.7224

Surface and Volume Properties
Accessible surface: 622.309	Positive charged surface: 342.849	Negative charged surface: 279.46	Volume: 322.875
Hydrophobic surface: 549.391	Hydrophilic surface: 72.918

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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Parent related molecule:

MMs00790942
CHEMBRIDGE-ZINC04818976