MMsINC Database Search


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MMsINC code: MMs01457108

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₆

SMILES:

Clc1cc([N+](=O)[O-])c(Oc2ccc(cc2)C(OCC(=O)NCC(C)C)=O)cc1

InChI:

InChI=1/C19H19ClN2O6/c1-12(2)10-21-18(23)11-27-19(24)13-3-6-15(7-4-13)28-17-8-5-14(20)9-16(17)22(25)26/h3-9,12H,10-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8107 kcal/mol

Physical Properties
Molecular Weight: 406.822 g/mol	logS: -5.97716	SlogP: 3.9695	Reactive groups: 0

Topological Properties
Globularity: 0.038451	Sterimol/B1: 3.27396	Sterimol/B2: 3.64281	Sterimol/B3: 4.98989
Sterimol/B4: 5.56652	Sterimol/L: 21.571

Surface and Volume Properties
Accessible surface: 690.373	Positive charged surface: 354.621	Negative charged surface: 335.751	Volume: 355.375
Hydrophobic surface: 488.461	Hydrophilic surface: 201.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.