MMsINC Database Search


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MMsINC code: MMs01457098

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6255 kcal/mol

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

Topological Properties
Globularity: 0.0423161	Sterimol/B1: 2.50424	Sterimol/B2: 3.22627	Sterimol/B3: 5.19399
Sterimol/B4: 6.60176	Sterimol/L: 20.1642

Surface and Volume Properties
Accessible surface: 683.014	Positive charged surface: 350.317	Negative charged surface: 332.697	Volume: 357
Hydrophobic surface: 486.408	Hydrophilic surface: 196.606

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.