MMsINC Database Search


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MMsINC code: MMs01312888

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1ccccc1NC(=O)COC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H17ClN2O3/c20-15-6-2-4-8-17(15)22-18(23)12-25-19(24)10-9-13-11-21-16-7-3-1-5-14(13)16/h1-8,11,21H,9-10,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1784 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -4.73062	SlogP: 3.93577	Reactive groups: 1

Topological Properties
Globularity: 0.0553115	Sterimol/B1: 2.32999	Sterimol/B2: 3.65211	Sterimol/B3: 5.33809
Sterimol/B4: 6.43133	Sterimol/L: 19.3895

Surface and Volume Properties
Accessible surface: 634.349	Positive charged surface: 340.797	Negative charged surface: 288.582	Volume: 327.625
Hydrophobic surface: 505.925	Hydrophilic surface: 128.424

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