MMsINC Database Search


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MMsINC code: MMs01274058

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₅

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)CNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H19ClN2O5/c1-26-16-8-4-14(5-9-16)19(25)22-11-18(24)27-12-17(23)21-10-13-2-6-15(20)7-3-13/h2-9H,10-12H2,1H3,(H,21,23)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9391 kcal/mol

Physical Properties
Molecular Weight: 390.823 g/mol	logS: -4.66432	SlogP: 2.2044	Reactive groups: 1

Topological Properties
Globularity: 0.017207	Sterimol/B1: 2.28799	Sterimol/B2: 3.61796	Sterimol/B3: 3.61932
Sterimol/B4: 7.32192	Sterimol/L: 23.3496

Surface and Volume Properties
Accessible surface: 695.384	Positive charged surface: 402.591	Negative charged surface: 292.792	Volume: 354.75
Hydrophobic surface: 537.32	Hydrophilic surface: 158.064

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.