MMsINC Database Search


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MMsINC code: MMs01468485

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1ccccc1CNC(=O)COC(=O)c1ccc(OC(C)C)cc1

InChI:

InChI=1/C19H20ClNO4/c1-13(2)25-16-9-7-14(8-10-16)19(23)24-12-18(22)21-11-15-5-3-4-6-17(15)20/h3-10,13H,11-12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0324 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -5.14617	SlogP: 3.8668	Reactive groups: 0

Topological Properties
Globularity: 0.0287898	Sterimol/B1: 2.76261	Sterimol/B2: 3.0507	Sterimol/B3: 5.41576
Sterimol/B4: 5.92749	Sterimol/L: 21.4294

Surface and Volume Properties
Accessible surface: 649.106	Positive charged surface: 372.407	Negative charged surface: 276.699	Volume: 338.625
Hydrophobic surface: 513.613	Hydrophilic surface: 135.493

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.