MMsINC Database Search


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MMsINC code: MMs01084255

Type: Neutral
Formula: C₁₃H₈Cl₂N₂O₆

SMILES:

Clc1cc(Cc2cc(Cl)cc([N+](=O)[O-])c2O)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C13H8Cl2N2O6/c14-8-2-6(12(18)10(4-8)16(20)21)1-7-3-9(15)5-11(13(7)19)17(22)23/h2-5,18-19H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4531 kcal/mol

Physical Properties
Molecular Weight: 359.121 g/mol	logS: -5.51295	SlogP: 3.81177	Reactive groups: 0

Topological Properties
Globularity: 0.14551	Sterimol/B1: 3.40471	Sterimol/B2: 3.99749	Sterimol/B3: 4.06486
Sterimol/B4: 7.52277	Sterimol/L: 13.5216

Surface and Volume Properties
Accessible surface: 507.772	Positive charged surface: 157.678	Negative charged surface: 350.094	Volume: 267.375
Hydrophobic surface: 308.426	Hydrophilic surface: 199.346

Pharmacophoric Properties
Hydrogen bond donors: 2	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.