MMsINC Database Search


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MMsINC code: MMs01588312

Type: Neutral
Formula: C₁₇H₁₅ClFNO₃

SMILES:

Clc1cc(ccc1)C(NC(=O)COC(=O)c1ccccc1F)C

InChI:

InChI=1/C17H15ClFNO3/c1-11(12-5-4-6-13(18)9-12)20-16(21)10-23-17(22)14-7-2-3-8-15(14)19/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3835 kcal/mol

Physical Properties
Molecular Weight: 335.762 g/mol	logS: -5.06356	SlogP: 3.6088	Reactive groups: 0

Topological Properties
Globularity: 0.0393354	Sterimol/B1: 2.18557	Sterimol/B2: 2.49415	Sterimol/B3: 5.25815
Sterimol/B4: 6.66181	Sterimol/L: 18.2633

Surface and Volume Properties
Accessible surface: 587.986	Positive charged surface: 291.604	Negative charged surface: 296.382	Volume: 298.625
Hydrophobic surface: 493.871	Hydrophilic surface: 94.115

Pharmacophoric Properties
Hydrogen bond donors: 1	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.