MMsINC Database Search


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MMsINC code: MMs02457041

Type: Neutral
Formula: C₁₉H₁₈N₂O₆

SMILES:

O(C\C=C/C(OC)=O)c1ccccc1C(=O)NCc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H18N2O6/c1-26-18(22)7-4-12-27-17-6-3-2-5-16(17)19(23)20-13-14-8-10-15(11-9-14)21(24)25/h2-11H,12-13H2,1H3,(H,20,23)/b7-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.036 kcal/mol

Physical Properties
Molecular Weight: 370.361 g/mol	logS: -5.05351	SlogP: 2.8992	Reactive groups: 0

Topological Properties
Globularity: 0.0479336	Sterimol/B1: 2.46453	Sterimol/B2: 3.95662	Sterimol/B3: 5.08653
Sterimol/B4: 6.47455	Sterimol/L: 21.0205

Surface and Volume Properties
Accessible surface: 650.662	Positive charged surface: 372.226	Negative charged surface: 278.436	Volume: 337.75
Hydrophobic surface: 474.618	Hydrophilic surface: 176.044

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.