MMsINC Database Search


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MMsINC code: MMs01315493

Type: Neutral
Formula: C₂₀H₁₆ClNO₄

SMILES:

Clc1ccccc1CNC(=O)COC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C20H16ClNO4/c21-17-8-4-3-7-15(17)11-22-19(24)12-26-20(25)16-9-13-5-1-2-6-14(13)10-18(16)23/h1-10,23H,11-12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1416 kcal/mol

Physical Properties
Molecular Weight: 369.804 g/mol	logS: -5.9573	SlogP: 3.9384	Reactive groups: 0

Topological Properties
Globularity: 0.0247511	Sterimol/B1: 2.52667	Sterimol/B2: 3.65112	Sterimol/B3: 4.54904
Sterimol/B4: 7.49276	Sterimol/L: 20.3736

Surface and Volume Properties
Accessible surface: 634.962	Positive charged surface: 329.551	Negative charged surface: 294.34	Volume: 335.375
Hydrophobic surface: 509.088	Hydrophilic surface: 125.874

Pharmacophoric Properties
Hydrogen bond donors: 2	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.