MMsINC Database Search


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MMsINC code: MMs01470491

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)C(OC(=O)c1ccc(cc1)CC)C

InChI:

InChI=1/C19H20N2O6/c1-4-13-5-7-14(8-6-13)19(23)27-12(2)18(22)20-16-11-15(21(24)25)9-10-17(16)26-3/h5-12H,4H2,1-3H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.191 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -5.92	SlogP: 3.34977	Reactive groups: 0

Topological Properties
Globularity: 0.0458092	Sterimol/B1: 3.9442	Sterimol/B2: 4.12739	Sterimol/B3: 5.39396
Sterimol/B4: 5.68548	Sterimol/L: 18.9811

Surface and Volume Properties
Accessible surface: 655.726	Positive charged surface: 381.483	Negative charged surface: 274.243	Volume: 341.875
Hydrophobic surface: 462.149	Hydrophilic surface: 193.577

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.