MMsINC Database Search


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MMsINC code: MMs02737821

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1ccccc1-c1c(C(OCC)=O)c(nc(C)c1C(OCC)=O)C

InChI:

InChI=1/C19H20ClNO4/c1-5-24-18(22)15-11(3)21-12(4)16(19(23)25-6-2)17(15)13-9-7-8-10-14(13)20/h7-10H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6082 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -5.33207	SlogP: 4.37224	Reactive groups: 0

Topological Properties
Globularity: 0.116088	Sterimol/B1: 3.81852	Sterimol/B2: 4.52472	Sterimol/B3: 5.55399
Sterimol/B4: 6.61013	Sterimol/L: 15.6142

Surface and Volume Properties
Accessible surface: 601.564	Positive charged surface: 372.861	Negative charged surface: 228.43	Volume: 338.625
Hydrophobic surface: 504.292	Hydrophilic surface: 97.272

Pharmacophoric Properties
Hydrogen bond donors: 0	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.