MMsINC Database Search


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MMsINC code: MMs01457099

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₆

SMILES:

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

InChI:

InChI=1/C19H19ClN2O6/c1-3-12(2)21-18(23)11-27-19(24)13-4-7-15(8-5-13)28-17-9-6-14(20)10-16(17)22(25)26/h4-10,12H,3,11H2,1-2H3,(H,21,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5895 kcal/mol

Physical Properties
Molecular Weight: 406.822 g/mol	logS: -6.1026	SlogP: 4.112	Reactive groups: 0

Topological Properties
Globularity: 0.0457713	Sterimol/B1: 2.73261	Sterimol/B2: 3.55367	Sterimol/B3: 4.36473
Sterimol/B4: 6.4758	Sterimol/L: 20.6735

Surface and Volume Properties
Accessible surface: 691.44	Positive charged surface: 354.471	Negative charged surface: 336.969	Volume: 357.75
Hydrophobic surface: 490.405	Hydrophilic surface: 201.035

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