MMsINC Database Search


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MMsINC code: MMs01389889

Type: Neutral
Formula: C₂₀H₂₁ClFNO₄

SMILES:

Clc1cc(C)c(OCCCC(OCC(=O)NCc2ccc(F)cc2)=O)cc1

InChI:

InChI=1/C20H21ClFNO4/c1-14-11-16(21)6-9-18(14)26-10-2-3-20(25)27-13-19(24)23-12-15-4-7-17(22)8-5-15/h4-9,11H,2-3,10,12-13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5051 kcal/mol

Physical Properties
Molecular Weight: 393.842 g/mol	logS: -5.05733	SlogP: 4.07252	Reactive groups: 1

Topological Properties
Globularity: 0.0172877	Sterimol/B1: 1.97792	Sterimol/B2: 3.61787	Sterimol/B3: 3.62093
Sterimol/B4: 6.77849	Sterimol/L: 24.6117

Surface and Volume Properties
Accessible surface: 712.469	Positive charged surface: 404.201	Negative charged surface: 308.268	Volume: 360.125
Hydrophobic surface: 615.262	Hydrophilic surface: 97.207

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.