MMsINC Database Search


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MMsINC code: MMs01580011

Type: Neutral
Formula: C₂₀H₂₀ClFN₂O₄

SMILES:

Clc1ccccc1C(OCC(=O)N(CC(=O)NCc1ccc(F)cc1)CC)=O

InChI:

InChI=1/C20H20ClFN2O4/c1-2-24(12-18(25)23-11-14-7-9-15(22)10-8-14)19(26)13-28-20(27)16-5-3-4-6-17(16)21/h3-10H,2,11-13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1543 kcal/mol

Physical Properties
Molecular Weight: 406.841 g/mol	logS: -5.13014	SlogP: 3.0672	Reactive groups: 0

Topological Properties
Globularity: 0.0274567	Sterimol/B1: 2.29427	Sterimol/B2: 2.47586	Sterimol/B3: 4.26964
Sterimol/B4: 9.3068	Sterimol/L: 21.026

Surface and Volume Properties
Accessible surface: 687.379	Positive charged surface: 370.577	Negative charged surface: 316.802	Volume: 367.25
Hydrophobic surface: 558.961	Hydrophilic surface: 128.418

Pharmacophoric Properties
Hydrogen bond donors: 1	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.