MMsINC Database Search


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MMsINC code: MMs01483729

Type: Neutral
Formula: C₁₇H₁₅ClFNO₃

SMILES:

Clc1ccc(cc1)C(OCC(=O)NC(C)c1ccc(F)cc1)=O

InChI:

InChI=1/C17H15ClFNO3/c1-11(12-4-8-15(19)9-5-12)20-16(21)10-23-17(22)13-2-6-14(18)7-3-13/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)=61.8845 kcal/mol

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

Topological Properties
Globularity: 0.0388716	Sterimol/B1: 2.20368	Sterimol/B2: 2.42856	Sterimol/B3: 5.23858
Sterimol/B4: 5.53279	Sterimol/L: 19.6748

Surface and Volume Properties
Accessible surface: 587.246	Positive charged surface: 286.862	Negative charged surface: 300.384	Volume: 300.625
Hydrophobic surface: 487.842	Hydrophilic surface: 99.404

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.