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ENAMINE-ZINC06586670

MMsINC code: MMs01678621

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

OC(=O)c1c2CC(C\C(\c2nc2c1cccc2)=C\c1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C22H18N2O4/c1-13-10-15(12-14-6-2-5-9-19(14)24(27)28)21-17(11-13)20(22(25)26)16-7-3-4-8-18(16)23-21/h2-9,12-13H,10-11H2,1H3,(H,25,26)/b15-12+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.35 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -6.23907	SlogP: 4.96407	Reactive groups: 0

Topological Properties
Globularity: 0.0674253	Sterimol/B1: 2.11452	Sterimol/B2: 3.34558	Sterimol/B3: 4.36503
Sterimol/B4: 9.38134	Sterimol/L: 16.1033

Surface and Volume Properties
Accessible surface: 600.69	Positive charged surface: 315.152	Negative charged surface: 280.649	Volume: 341.75
Hydrophobic surface: 409.615	Hydrophilic surface: 191.075

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01678622
ENAMINE-ZINC06586670