MMsINC Database Search


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MMsINC code: MMs01525845

Type: Neutral
Formula: C₁₆H₁₃ClFNO₃

SMILES:

Clc1cccc(F)c1C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C16H13ClFNO3/c17-12-7-4-8-13(18)15(12)16(21)22-10-14(20)19-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2662 kcal/mol

Physical Properties
Molecular Weight: 321.735 g/mol	logS: -4.73635	SlogP: 3.2187	Reactive groups: 0

Topological Properties
Globularity: 0.0324336	Sterimol/B1: 3.39822	Sterimol/B2: 3.83422	Sterimol/B3: 3.89406
Sterimol/B4: 4.74562	Sterimol/L: 18.5789

Surface and Volume Properties
Accessible surface: 572.643	Positive charged surface: 279.215	Negative charged surface: 293.428	Volume: 281.625
Hydrophobic surface: 482.973	Hydrophilic surface: 89.67

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.