MMsINC Database Search


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MMsINC code: MMs01612554

Type: Neutral
Formula: C₁₉H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)CNC(=O)COc1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C19H20ClNO3/c1-3-4-14-7-10-17(18(11-14)23-2)24-13-19(22)21-12-15-5-8-16(20)9-6-15/h3-11H,12-13H2,1-2H3,(H,21,22)/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3439 kcal/mol

Physical Properties
Molecular Weight: 345.826 g/mol	logS: -5.58749	SlogP: 4.3433	Reactive groups: 0

Topological Properties
Globularity: 0.0268394	Sterimol/B1: 2.57321	Sterimol/B2: 3.61641	Sterimol/B3: 3.62016
Sterimol/B4: 9.09769	Sterimol/L: 20.2029

Surface and Volume Properties
Accessible surface: 654.992	Positive charged surface: 388.843	Negative charged surface: 266.149	Volume: 333.375
Hydrophobic surface: 568.585	Hydrophilic surface: 86.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.