MMsINC Database Search


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MMsINC code: MMs01987390

Type: Neutral
Formula: C₁₆H₁₁ClFNO₃

SMILES:

Clc1cc(NC(=O)C2OC(=O)c3c(C2)cccc3)ccc1F

InChI:

InChI=1/C16H11ClFNO3/c17-12-8-10(5-6-13(12)18)19-15(20)14-7-9-3-1-2-4-11(9)16(21)22-14/h1-6,8,14H,7H2,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9241 kcal/mol

Physical Properties
Molecular Weight: 319.719 g/mol	logS: -4.97618	SlogP: 3.19927	Reactive groups: 0

Topological Properties
Globularity: 0.0128702	Sterimol/B1: 2.56422	Sterimol/B2: 2.70778	Sterimol/B3: 2.92693
Sterimol/B4: 6.33815	Sterimol/L: 16.7041

Surface and Volume Properties
Accessible surface: 518.612	Positive charged surface: 232.048	Negative charged surface: 286.564	Volume: 268.75
Hydrophobic surface: 422.198	Hydrophilic surface: 96.414

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.