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MMsINC code: MMs01375991

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₈

SMILES:

Clc1cc(C(OCc2cc([N+](=O)[O-])cc3c2OCOC3)=O)c([N+](=O)[O-])cc
1

InChI:

InChI=1/C16H11ClN2O8/c17-11-1-2-14(19(23)24)13(5-11)16(20)26-7-10-4-12(18(21)22)3-9-6-25-8-27-15(9)10/h1-5H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.725 kcal/mol

Physical Properties
Molecular Weight: 394.723 g/mol	logS: -5.87018	SlogP: 3.9127	Reactive groups: 0

Topological Properties
Globularity: 0.0487107	Sterimol/B1: 3.79372	Sterimol/B2: 3.8317	Sterimol/B3: 5.20078
Sterimol/B4: 5.63873	Sterimol/L: 15.6389

Surface and Volume Properties
Accessible surface: 585.822	Positive charged surface: 258.363	Negative charged surface: 327.459	Volume: 305.625
Hydrophobic surface: 350.055	Hydrophilic surface: 235.767

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.