MMsINC Database Search


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MMsINC code: MMs01345192

Type: Neutral
Formula: C₂₂H₁₇ClFNO₄

SMILES:

Clc1cccc(F)c1COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C22H17ClFNO4/c23-19-7-4-8-20(24)18(19)14-28-21(26)13-25-22(27)15-9-11-17(12-10-15)29-16-5-2-1-3-6-16/h1-12H,13-14H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5299 kcal/mol

Physical Properties
Molecular Weight: 413.832 g/mol	logS: -6.51906	SlogP: 5.011	Reactive groups: 1

Topological Properties
Globularity: 0.0318573	Sterimol/B1: 2.81631	Sterimol/B2: 3.35778	Sterimol/B3: 3.93793
Sterimol/B4: 6.12215	Sterimol/L: 22.66

Surface and Volume Properties
Accessible surface: 690.711	Positive charged surface: 347.342	Negative charged surface: 343.369	Volume: 367.125
Hydrophobic surface: 600.636	Hydrophilic surface: 90.075

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.