MMsINC Database Search


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MMsINC code: MMs01556263

Type: Neutral
Formula: C₂₀H₁₆ClNO₃

SMILES:

Clc1cc(ccc1)CNC(=O)COC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H16ClNO3/c21-16-8-3-5-14(11-16)12-22-19(23)13-25-20(24)18-10-4-7-15-6-1-2-9-17(15)18/h1-11H,12-13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.231 kcal/mol

Physical Properties
Molecular Weight: 353.805 g/mol	logS: -6.31925	SlogP: 4.2328	Reactive groups: 0

Topological Properties
Globularity: 0.0272159	Sterimol/B1: 3.24199	Sterimol/B2: 3.67582	Sterimol/B3: 4.75216
Sterimol/B4: 6.76357	Sterimol/L: 19.4423

Surface and Volume Properties
Accessible surface: 630.063	Positive charged surface: 317.358	Negative charged surface: 301.633	Volume: 328.5
Hydrophobic surface: 545.389	Hydrophilic surface: 84.674

Pharmacophoric Properties
Hydrogen bond donors: 1	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.