MMsINC Database Search


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MMsINC code: MMs02597908

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(CC)c1ccccc1NC(=O)C(OC(=O)c1cccc([N+](=O)[O-])c1C)C

InChI:

InChI=1/C19H20N2O6/c1-4-26-17-11-6-5-9-15(17)20-18(22)13(3)27-19(23)14-8-7-10-16(12(14)2)21(24)25/h5-11,13H,4H2,1-3H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.078 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -5.41854	SlogP: 3.48592	Reactive groups: 0

Topological Properties
Globularity: 0.0430553	Sterimol/B1: 1.969	Sterimol/B2: 2.45309	Sterimol/B3: 5.04234
Sterimol/B4: 8.69637	Sterimol/L: 18.5943

Surface and Volume Properties
Accessible surface: 644.505	Positive charged surface: 370.116	Negative charged surface: 274.389	Volume: 338.625
Hydrophobic surface: 475.771	Hydrophilic surface: 168.734

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.