MMsINC Database Search


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MMsINC code: MMs01600061

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₆

SMILES:

Clc1cc(C(OCC(=O)N(Cc2ccccc2OC)C)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C18H17ClN2O6/c1-20(10-12-5-3-4-6-16(12)26-2)17(22)11-27-18(23)14-9-13(19)7-8-15(14)21(24)25/h3-9H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.857 kcal/mol

Physical Properties
Molecular Weight: 392.795 g/mol	logS: -5.17599	SlogP: 3.3386	Reactive groups: 0

Topological Properties
Globularity: 0.114803	Sterimol/B1: 2.33533	Sterimol/B2: 5.15287	Sterimol/B3: 5.20173
Sterimol/B4: 7.98674	Sterimol/L: 16.6408

Surface and Volume Properties
Accessible surface: 633.921	Positive charged surface: 353.72	Negative charged surface: 280.2	Volume: 339.625
Hydrophobic surface: 510.099	Hydrophilic surface: 123.822

Pharmacophoric Properties
Hydrogen bond donors: 0	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.