MMsINC Database Search


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MMsINC code: MMs01483842

Type: Neutral
Formula: C₁₇H₁₄ClFN₂O₄

SMILES:

Clc1ccc(cc1)C(OCC(=O)NCC(=O)Nc1ccc(F)cc1)=O

InChI:

InChI=1/C17H14ClFN2O4/c18-12-3-1-11(2-4-12)17(24)25-10-16(23)20-9-15(22)21-14-7-5-13(19)6-8-14/h1-8H,9-10H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4356 kcal/mol

Physical Properties
Molecular Weight: 364.76 g/mol	logS: -4.96488	SlogP: 2.3908	Reactive groups: 0

Topological Properties
Globularity: 0.00735412	Sterimol/B1: 2.47217	Sterimol/B2: 2.67457	Sterimol/B3: 2.92217
Sterimol/B4: 5.26955	Sterimol/L: 22.2953

Surface and Volume Properties
Accessible surface: 616.207	Positive charged surface: 311.861	Negative charged surface: 304.346	Volume: 312.625
Hydrophobic surface: 481.271	Hydrophilic surface: 134.936

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.