MMsINC Database Search


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MMsINC code: MMs02104247

Type: Neutral
Formula: C₁₇H₁₃Cl₂FO₃

SMILES:

Clc1cccc(F)c1C(CC(=O)c1ccc(Cl)cc1)C(OC)=O

InChI:

InChI=1/C17H13Cl2FO3/c1-23-17(22)12(16-13(19)3-2-4-14(16)20)9-15(21)10-5-7-11(18)8-6-10/h2-8,12H,9H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5623 kcal/mol

Physical Properties
Molecular Weight: 355.192 g/mol	logS: -5.44737	SlogP: 4.6621	Reactive groups: 0

Topological Properties
Globularity: 0.105046	Sterimol/B1: 2.1081	Sterimol/B2: 3.60443	Sterimol/B3: 4.82534
Sterimol/B4: 7.97896	Sterimol/L: 15.7245

Surface and Volume Properties
Accessible surface: 557.58	Positive charged surface: 262.955	Negative charged surface: 294.625	Volume: 299.125
Hydrophobic surface: 515.357	Hydrophilic surface: 42.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.