MMsINC Database Search


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MMsINC code: MMs01427647

Type: Neutral
Formula: C₁₇H₁₄ClFN₂O₃

SMILES:

Clc1ccccc1OCC(=O)NNC(=O)\C=C\c1cc(F)ccc1

InChI:

InChI=1/C17H14ClFN2O3/c18-14-6-1-2-7-15(14)24-11-17(23)21-20-16(22)9-8-12-4-3-5-13(19)10-12/h1-10H,11H2,(H,20,22)(H,21,23)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4656 kcal/mol

Physical Properties
Molecular Weight: 348.761 g/mol	logS: -5.19531	SlogP: 2.7187	Reactive groups: 0

Topological Properties
Globularity: 0.00130513	Sterimol/B1: 2.37323	Sterimol/B2: 2.37686	Sterimol/B3: 2.52995
Sterimol/B4: 6.40717	Sterimol/L: 21.1079

Surface and Volume Properties
Accessible surface: 610.813	Positive charged surface: 280.984	Negative charged surface: 329.829	Volume: 306.25
Hydrophobic surface: 492.83	Hydrophilic surface: 117.983

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.