MMsINC Database Search


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MMsINC code: MMs01485071

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₆

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(OCC(=O)Nc1cc(ccc1OC)C)=O

InChI:

InChI=1/C17H15ClN2O6/c1-10-3-6-15(25-2)14(7-10)19-16(21)9-26-17(22)12-8-11(20(23)24)4-5-13(12)18/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)=117.496 kcal/mol

Physical Properties
Molecular Weight: 378.768 g/mol	logS: -5.81186	SlogP: 3.36072	Reactive groups: 0

Topological Properties
Globularity: 0.018993	Sterimol/B1: 1.98822	Sterimol/B2: 2.32778	Sterimol/B3: 3.74533
Sterimol/B4: 8.70405	Sterimol/L: 16.9852

Surface and Volume Properties
Accessible surface: 623.237	Positive charged surface: 335.604	Negative charged surface: 287.633	Volume: 321.125
Hydrophobic surface: 466.323	Hydrophilic surface: 156.914

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.