MMsINC Database Search


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MMsINC code: MMs02716010

Type: Neutral
Formula: C₁₇H₁₅ClFNO₄

SMILES:

Clc1cccc(F)c1-c1c(C(OC)=O)c(nc(C)c1C(OC)=O)C

InChI:

InChI=1/C17H15ClFNO4/c1-8-12(16(21)23-3)15(13(9(2)20-8)17(22)24-4)14-10(18)6-5-7-11(14)19/h5-7H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7379 kcal/mol

Physical Properties
Molecular Weight: 351.761 g/mol	logS: -4.97263	SlogP: 3.73114	Reactive groups: 0

Topological Properties
Globularity: 0.16154	Sterimol/B1: 2.45326	Sterimol/B2: 4.05597	Sterimol/B3: 4.5843
Sterimol/B4: 9.72079	Sterimol/L: 13.156

Surface and Volume Properties
Accessible surface: 544.433	Positive charged surface: 333.654	Negative charged surface: 210.779	Volume: 304.5
Hydrophobic surface: 490.8	Hydrophilic surface: 53.633

Pharmacophoric Properties
Hydrogen bond donors: 0	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.