MMsINC Database Search


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MMsINC code: MMs01946040

Type: Neutral
Formula: C₂₀H₁₂ClNO₆

SMILES:

Clc1cc2c(Oc3c(C2=O)c(O)cc(OCc2ccc([N+](=O)[O-])cc2)c3)cc1

InChI:

InChI=1/C20H12ClNO6/c21-12-3-6-17-15(7-12)20(24)19-16(23)8-14(9-18(19)28-17)27-10-11-1-4-13(5-2-11)22(25)26/h1-9,23H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.744 kcal/mol

Physical Properties
Molecular Weight: 397.77 g/mol	logS: -6.98749	SlogP: 5.1359	Reactive groups: 0

Topological Properties
Globularity: 0.0308928	Sterimol/B1: 2.44534	Sterimol/B2: 4.73841	Sterimol/B3: 4.7644
Sterimol/B4: 5.01728	Sterimol/L: 20.9752

Surface and Volume Properties
Accessible surface: 618.551	Positive charged surface: 276.269	Negative charged surface: 342.282	Volume: 329.875
Hydrophobic surface: 451.544	Hydrophilic surface: 167.007

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.