MMsINC Database Search


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MMsINC code: MMs01685912

Type: Neutral
Formula: C₂₀H₁₂ClFN₂O₄

SMILES:

Clc1cc(C(=O)c2ccccc2F)c(NC(=O)c2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C20H12ClFN2O4/c21-12-9-10-17(15(11-12)19(25)13-5-1-3-7-16(13)22)23-20(26)14-6-2-4-8-18(14)24(27)28/h1-11H,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.414 kcal/mol

Physical Properties
Molecular Weight: 398.777 g/mol	logS: -7.24718	SlogP: 4.8706	Reactive groups: 0

Topological Properties
Globularity: 0.240118	Sterimol/B1: 2.61557	Sterimol/B2: 4.16009	Sterimol/B3: 6.53616
Sterimol/B4: 7.68398	Sterimol/L: 15.202

Surface and Volume Properties
Accessible surface: 583.604	Positive charged surface: 232.399	Negative charged surface: 351.204	Volume: 331.625
Hydrophobic surface: 484.286	Hydrophilic surface: 99.318

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.