MMsINC Database Search


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MMsINC code: MMs00661093

Type: Neutral
Formula: C₂₂H₁₈N₂O₆

SMILES:

O(CC(=O)c1cc(OC)ccc1)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2)ccc1

InChI:

InChI=1/C22H18N2O6/c1-29-19-9-3-5-15(12-19)21(25)14-30-20-10-4-7-17(13-20)23-22(26)16-6-2-8-18(11-16)24(27)28/h2-13H,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.693 kcal/mol

Physical Properties
Molecular Weight: 406.394 g/mol	logS: -6.34511	SlogP: 4.1174	Reactive groups: 0

Topological Properties
Globularity: 0.00862665	Sterimol/B1: 2.70579	Sterimol/B2: 3.231	Sterimol/B3: 3.79559
Sterimol/B4: 7.93366	Sterimol/L: 21.8759

Surface and Volume Properties
Accessible surface: 689.761	Positive charged surface: 361.265	Negative charged surface: 328.496	Volume: 369
Hydrophobic surface: 516.777	Hydrophilic surface: 172.984

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