MMsINC Database Search


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MMsINC code: MMs01716246

Type: Neutral
Formula: C₁₉H₁₈N₂O₆

SMILES:

O(C)c1ccccc1\C=C\C(OCC(=O)Nc1ccc([N+](=O)[O-])cc1C)=O

InChI:

InChI=1/C19H18N2O6/c1-13-11-15(21(24)25)8-9-16(13)20-18(22)12-27-19(23)10-7-14-5-3-4-6-17(14)26-2/h3-11H,12H2,1-2H3,(H,20,22)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.009 kcal/mol

Physical Properties
Molecular Weight: 370.361 g/mol	logS: -5.26994	SlogP: 3.10692	Reactive groups: 0

Topological Properties
Globularity: 0.00803704	Sterimol/B1: 2.17872	Sterimol/B2: 2.22226	Sterimol/B3: 3.30104
Sterimol/B4: 7.44709	Sterimol/L: 20.916

Surface and Volume Properties
Accessible surface: 647.635	Positive charged surface: 361.01	Negative charged surface: 286.625	Volume: 336.25
Hydrophobic surface: 483.419	Hydrophilic surface: 164.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.