MMsINC Database Search


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MMsINC code: MMs01632396

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₅

SMILES:

Clc1cc(OC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)ccc1Cl

InChI:

InChI=1/C16H12Cl2N2O5/c17-13-6-5-12(9-14(13)18)25-15(21)7-8-19-16(22)10-1-3-11(4-2-10)20(23)24/h1-6,9H,7-8H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5708 kcal/mol

Physical Properties
Molecular Weight: 383.187 g/mol	logS: -5.81224	SlogP: 3.6271	Reactive groups: 0

Topological Properties
Globularity: 0.0274537	Sterimol/B1: 2.4969	Sterimol/B2: 4.00727	Sterimol/B3: 4.0253
Sterimol/B4: 5.09997	Sterimol/L: 21.4379

Surface and Volume Properties
Accessible surface: 611.962	Positive charged surface: 241.728	Negative charged surface: 370.235	Volume: 310.25
Hydrophobic surface: 455.155	Hydrophilic surface: 156.807

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.