MMsINC Database Search


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MMsINC code: MMs01590915

Type: Neutral
Formula: C₁₉H₁₄ClFN₂O₄

SMILES:

Clc1cc(NC(=O)COC(=O)/C(=C/c2ccc(OC)cc2)/C#N)ccc1F

InChI:

InChI=1/C19H14ClFN2O4/c1-26-15-5-2-12(3-6-15)8-13(10-22)19(25)27-11-18(24)23-14-4-7-17(21)16(20)9-14/h2-9H,11H2,1H3,(H,23,24)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.915 kcal/mol

Physical Properties
Molecular Weight: 388.782 g/mol	logS: -5.73547	SlogP: 3.57658	Reactive groups: 0

Topological Properties
Globularity: 0.0162991	Sterimol/B1: 2.15254	Sterimol/B2: 2.93719	Sterimol/B3: 3.50889
Sterimol/B4: 6.65775	Sterimol/L: 21.6829

Surface and Volume Properties
Accessible surface: 647.82	Positive charged surface: 339.717	Negative charged surface: 308.103	Volume: 334.875
Hydrophobic surface: 496.295	Hydrophilic surface: 151.525

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.