MMsINC Database Search


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MMsINC code: MMs02786062

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

O1c2c(c3c(cc2)cccc3)C(C(C(OCC)=O)=C1N)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C22H18N2O5/c1-2-28-22(25)20-19(15-9-5-6-10-16(15)24(26)27)18-14-8-4-3-7-13(14)11-12-17(18)29-21(20)23/h3-12,19H,2,23H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.801 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -7.31357	SlogP: 4.0057	Reactive groups: 0

Topological Properties
Globularity: 0.179903	Sterimol/B1: 3.96263	Sterimol/B2: 5.14707	Sterimol/B3: 5.23948
Sterimol/B4: 5.54369	Sterimol/L: 15.4787

Surface and Volume Properties
Accessible surface: 584.417	Positive charged surface: 315.579	Negative charged surface: 261.901	Volume: 348.125
Hydrophobic surface: 438.332	Hydrophilic surface: 146.085

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