MMsINC Database Search


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MMsINC code: MMs01411576

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₆

SMILES:

Clc1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])c(cc2)C)c(OC)cc1

InChI:

InChI=1/C17H15ClN2O6/c1-10-3-4-11(7-14(10)20(23)24)17(22)26-9-16(21)19-13-8-12(18)5-6-15(13)25-2/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)=115.735 kcal/mol

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

Topological Properties
Globularity: 0.0138044	Sterimol/B1: 2.63654	Sterimol/B2: 3.40788	Sterimol/B3: 4.81053
Sterimol/B4: 5.83116	Sterimol/L: 18.5712

Surface and Volume Properties
Accessible surface: 623.805	Positive charged surface: 323.323	Negative charged surface: 300.482	Volume: 322.125
Hydrophobic surface: 467.247	Hydrophilic surface: 156.558

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.