MMsINC Database Search


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MMsINC code: MMs00644184

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)-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)13-7-9-14(20)10-8-13/h7-10H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9274 kcal/mol

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

Topological Properties
Globularity: 0.0906505	Sterimol/B1: 2.97359	Sterimol/B2: 4.49853	Sterimol/B3: 6.61104
Sterimol/B4: 6.76867	Sterimol/L: 15.6211

Surface and Volume Properties
Accessible surface: 608.21	Positive charged surface: 353.563	Negative charged surface: 254.122	Volume: 342
Hydrophobic surface: 499.094	Hydrophilic surface: 109.116

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.