MMsINC Database Search


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MMsINC code: MMs02267856

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₆

SMILES:

Clc1cc(C(OC)=O)c(OCC(=O)NCc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C17H15ClN2O6/c1-25-17(22)14-8-12(18)4-7-15(14)26-10-16(21)19-9-11-2-5-13(6-3-11)20(23)24/h2-8H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.137 kcal/mol

Physical Properties
Molecular Weight: 378.768 g/mol	logS: -5.28198	SlogP: 2.9964	Reactive groups: 0

Topological Properties
Globularity: 0.0322996	Sterimol/B1: 1.969	Sterimol/B2: 3.61655	Sterimol/B3: 3.61937
Sterimol/B4: 8.78298	Sterimol/L: 18.981

Surface and Volume Properties
Accessible surface: 638.626	Positive charged surface: 342.776	Negative charged surface: 295.85	Volume: 325.375
Hydrophobic surface: 469.672	Hydrophilic surface: 168.954

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.