MMsINC Database Search


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MMsINC code: MMs00696862

Type: Neutral
Formula: C₁₉H₂₀ClNO₂

SMILES:

Clc1cccc(NC(=O)\C=C\c2ccc(OCCC)cc2)c1C

InChI:

InChI=1/C19H20ClNO2/c1-3-13-23-16-10-7-15(8-11-16)9-12-19(22)21-18-6-4-5-17(20)14(18)2/h4-12H,3,13H2,1-2H3,(H,21,22)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9058 kcal/mol

Physical Properties
Molecular Weight: 329.827 g/mol	logS: -5.33481	SlogP: 5.08912	Reactive groups: 0

Topological Properties
Globularity: 0.0109678	Sterimol/B1: 2.45858	Sterimol/B2: 2.82927	Sterimol/B3: 3.0516
Sterimol/B4: 6.78264	Sterimol/L: 20.4889

Surface and Volume Properties
Accessible surface: 630.852	Positive charged surface: 344.842	Negative charged surface: 286.011	Volume: 322.625
Hydrophobic surface: 564.517	Hydrophilic surface: 66.335

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: no related molecules available.