MMsINC Database Search


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MMsINC code: MMs01484591

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₆

SMILES:

Clc1cc(C(OC(C(=O)Nc2ccccc2OC)C)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C17H15ClN2O6/c1-10(16(21)19-13-5-3-4-6-15(13)25-2)26-17(22)12-9-11(18)7-8-14(12)20(23)24/h3-10H,1-2H3,(H,19,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.514 kcal/mol

Physical Properties
Molecular Weight: 378.768 g/mol	logS: -5.66515	SlogP: 3.4408	Reactive groups: 0

Topological Properties
Globularity: 0.0172992	Sterimol/B1: 2.49992	Sterimol/B2: 2.5441	Sterimol/B3: 3.68297
Sterimol/B4: 8.01264	Sterimol/L: 16.8387

Surface and Volume Properties
Accessible surface: 610.67	Positive charged surface: 307.915	Negative charged surface: 302.755	Volume: 321
Hydrophobic surface: 463.157	Hydrophilic surface: 147.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.