MMsINC Database Search


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MMsINC code: MMs01571073

Type: Neutral
Formula: C₂₂H₁₇ClFNO₄

SMILES:

Clc1ccc(cc1)COc1ccccc1C(OCC(=O)Nc1ccccc1F)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.173 kcal/mol

Physical Properties
Molecular Weight: 413.832 g/mol	logS: -6.61059	SlogP: 5.12	Reactive groups: 0

Topological Properties
Globularity: 0.0300254	Sterimol/B1: 2.44704	Sterimol/B2: 3.3835	Sterimol/B3: 3.96378
Sterimol/B4: 11.3574	Sterimol/L: 19.3969

Surface and Volume Properties
Accessible surface: 699.97	Positive charged surface: 356.934	Negative charged surface: 343.036	Volume: 367
Hydrophobic surface: 623.376	Hydrophilic surface: 76.594

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.