MMsINC Database Search


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MMsINC code: MMs01421103

Type: Neutral
Formula: C₁₉H₂₀N₂O₇

SMILES:

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

InChI:

InChI=1/C19H20N2O7/c1-4-27-15-8-5-13(6-9-15)19(23)28-12(2)18(22)20-16-11-14(21(24)25)7-10-17(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)=121.368 kcal/mol

Physical Properties
Molecular Weight: 388.376 g/mol	logS: -5.30845	SlogP: 3.1861	Reactive groups: 0

Topological Properties
Globularity: 0.043146	Sterimol/B1: 3.37532	Sterimol/B2: 4.86886	Sterimol/B3: 4.94692
Sterimol/B4: 6.45435	Sterimol/L: 19.5777

Surface and Volume Properties
Accessible surface: 679.774	Positive charged surface: 403.536	Negative charged surface: 276.238	Volume: 351.875
Hydrophobic surface: 475.889	Hydrophilic surface: 203.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.