MMsINC Database Search


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MMsINC code: MMs01526330

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₆

SMILES:

Clc1cc(NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2C)ccc1OC

InChI:

InChI=1/C17H15ClN2O6/c1-10-12(4-3-5-14(10)20(23)24)17(22)26-9-16(21)19-11-6-7-15(25-2)13(18)8-11/h3-8H,9H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.056 kcal/mol

Physical Properties
Molecular Weight: 378.768 g/mol	logS: -5.49841	SlogP: 3.36072	Reactive groups: 0

Topological Properties
Globularity: 0.0114139	Sterimol/B1: 2.64773	Sterimol/B2: 2.71127	Sterimol/B3: 3.59642
Sterimol/B4: 6.67806	Sterimol/L: 20.0257

Surface and Volume Properties
Accessible surface: 612.294	Positive charged surface: 327.886	Negative charged surface: 284.409	Volume: 322.125
Hydrophobic surface: 463.953	Hydrophilic surface: 148.341

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.