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MMsINC code: MMs00809082

Type: Neutral
Formula: C₁₆H₁₇ClFNO₃

SMILES:

Clc1cc(NC(=O)C2CC(C)=C(CC2C(O)=O)C)ccc1F

InChI:

InChI=1/C16H17ClFNO3/c1-8-5-11(12(16(21)22)6-9(8)2)15(20)19-10-3-4-14(18)13(17)7-10/h3-4,7,11-12H,5-6H2,1-2H3,(H,19,20)(H,21,22)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6134 kcal/mol

Physical Properties
Molecular Weight: 325.767 g/mol	logS: -3.20434	SlogP: 3.8648	Reactive groups: 0

Topological Properties
Globularity: 0.0720935	Sterimol/B1: 2.25005	Sterimol/B2: 3.96757	Sterimol/B3: 4.05763
Sterimol/B4: 8.28179	Sterimol/L: 15.4865

Surface and Volume Properties
Accessible surface: 540.559	Positive charged surface: 294.826	Negative charged surface: 245.733	Volume: 285
Hydrophobic surface: 435.374	Hydrophilic surface: 105.185

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00809083
CHEMBRIDGE-ZINC04892879