MMsINC Database Search


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MMsINC code: MMs01552170

Type: Neutral
Formula: C₁₉H₂₀ClNO₃

SMILES:

Clc1ccccc1C(NC(=O)COC(=O)c1ccc(cc1)CC)C

InChI:

InChI=1/C19H20ClNO3/c1-3-14-8-10-15(11-9-14)19(23)24-12-18(22)21-13(2)16-6-4-5-7-17(16)20/h4-11,13H,3,12H2,1-2H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5662 kcal/mol

Physical Properties
Molecular Weight: 345.826 g/mol	logS: -5.75772	SlogP: 4.03207	Reactive groups: 0

Topological Properties
Globularity: 0.0290248	Sterimol/B1: 3.3264	Sterimol/B2: 3.82765	Sterimol/B3: 3.84344
Sterimol/B4: 5.23768	Sterimol/L: 20.3687

Surface and Volume Properties
Accessible surface: 630.618	Positive charged surface: 344.825	Negative charged surface: 285.793	Volume: 330.125
Hydrophobic surface: 514.365	Hydrophilic surface: 116.253

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

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.