MMsINC Database Search


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MMsINC code: MMs01584240

Type: Neutral
Formula: C₂₀H₂₀ClFN₂O₄

SMILES:

Clc1ccc(cc1)C(OCC(=O)N(CC(=O)NCc1ccc(F)cc1)CC)=O

InChI:

InChI=1/C20H20ClFN2O4/c1-2-24(12-18(25)23-11-14-3-9-17(22)10-4-14)19(26)13-28-20(27)15-5-7-16(21)8-6-15/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)=76.4157 kcal/mol

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

Topological Properties
Globularity: 0.0268279	Sterimol/B1: 2.30738	Sterimol/B2: 2.47622	Sterimol/B3: 4.2475
Sterimol/B4: 9.85809	Sterimol/L: 21.4384

Surface and Volume Properties
Accessible surface: 705.772	Positive charged surface: 369.504	Negative charged surface: 336.267	Volume: 367.75
Hydrophobic surface: 565.569	Hydrophilic surface: 140.203

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.