MMsINC Database Search


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MMsINC code: MMs01499691

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₅

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)c1oc2c(cccc2)c1COCC

InChI:

InChI=1/C19H17ClN2O5/c1-2-25-10-14-13-5-3-4-6-15(13)27-18(14)19(24)26-11-17(23)22-16-8-7-12(20)9-21-16/h3-9H,2,10-11H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.773 kcal/mol

Physical Properties
Molecular Weight: 388.807 g/mol	logS: -5.59211	SlogP: 4.0796	Reactive groups: 0

Topological Properties
Globularity: 0.0251586	Sterimol/B1: 2.08758	Sterimol/B2: 2.47741	Sterimol/B3: 4.44919
Sterimol/B4: 10.4021	Sterimol/L: 19.4057

Surface and Volume Properties
Accessible surface: 679.089	Positive charged surface: 409.645	Negative charged surface: 264.212	Volume: 344.875
Hydrophobic surface: 535.659	Hydrophilic surface: 143.43

Pharmacophoric Properties
Hydrogen bond donors: 1	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.