MMsINC Database Search


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MMsINC code: MMs00634271

Type: Neutral
Formula: C₁₅H₁₃ClFNO₃

SMILES:

Clc1cc(CO)c(OCC(=O)Nc2ccc(F)cc2)cc1

InChI:

InChI=1/C15H13ClFNO3/c16-11-1-6-14(10(7-11)8-19)21-9-15(20)18-13-4-2-12(17)3-5-13/h1-7,19H,8-9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2732 kcal/mol

Physical Properties
Molecular Weight: 309.724 g/mol	logS: -4.23198	SlogP: 3.2553	Reactive groups: 0

Topological Properties
Globularity: 0.0179949	Sterimol/B1: 2.10519	Sterimol/B2: 3.34772	Sterimol/B3: 4.32261
Sterimol/B4: 5.3485	Sterimol/L: 17.6033

Surface and Volume Properties
Accessible surface: 539.107	Positive charged surface: 285.485	Negative charged surface: 253.622	Volume: 269.125
Hydrophobic surface: 436.902	Hydrophilic surface: 102.205

Pharmacophoric Properties
Hydrogen bond donors: 2	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.