MMsINC Database Search


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MMsINC code: MMs02690648

Type: Neutral
Formula: C₁₈H₁₇ClFNO₃

SMILES:

Clc1cccc(F)c1COC(=O)c1cc(NC(=O)C(C)C)ccc1

InChI:

InChI=1/C18H17ClFNO3/c1-11(2)17(22)21-13-6-3-5-12(9-13)18(23)24-10-14-15(19)7-4-8-16(14)20/h3-9,11H,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1903 kcal/mol

Physical Properties
Molecular Weight: 349.789 g/mol	logS: -5.17677	SlogP: 4.697	Reactive groups: 0

Topological Properties
Globularity: 0.050923	Sterimol/B1: 2.21302	Sterimol/B2: 3.73304	Sterimol/B3: 4.76002
Sterimol/B4: 7.23354	Sterimol/L: 18.2132

Surface and Volume Properties
Accessible surface: 601.252	Positive charged surface: 319.032	Negative charged surface: 282.219	Volume: 313.875
Hydrophobic surface: 490.768	Hydrophilic surface: 110.484

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.