MMsINC Database Search


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MMsINC code: MMs01553755

Type: Neutral
Formula: C₁₇H₁₅ClFNO₃

SMILES:

Clc1ccccc1CNC(=O)COC(=O)Cc1ccccc1F

InChI:

InChI=1/C17H15ClFNO3/c18-14-7-3-1-6-13(14)10-20-16(21)11-23-17(22)9-12-5-2-4-8-15(12)19/h1-8H,9-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0213 kcal/mol

Physical Properties
Molecular Weight: 335.762 g/mol	logS: -4.79782	SlogP: 3.14757	Reactive groups: 1

Topological Properties
Globularity: 0.0460711	Sterimol/B1: 2.18708	Sterimol/B2: 2.96034	Sterimol/B3: 4.93909
Sterimol/B4: 4.98879	Sterimol/L: 18.8458

Surface and Volume Properties
Accessible surface: 589.605	Positive charged surface: 311.029	Negative charged surface: 278.577	Volume: 299.5
Hydrophobic surface: 504.598	Hydrophilic surface: 85.007

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.