MMsINC Database Search


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MMsINC code: MMs03686267

Type: Neutral
Formula: C₂₀H₂₀N₂O₆

SMILES:

O(C)c1ccc(cc1)/C(/[N+](=O)[O-])=C(/C(=C(/[N+](=O)[O-])\c1ccc
(OC)cc1)/C)\C

InChI:

InChI=1/C20H20N2O6/c1-13(19(21(23)24)15-5-9-17(27-3)10-6-15)14(2)20(22(25)26)16-7-11-18(28-4)12-8-16/h5-12H,1-4H3/b19-13-,20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.417 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -5.92516	SlogP: 4.4194	Reactive groups: 1

Topological Properties
Globularity: 0.161019	Sterimol/B1: 2.06218	Sterimol/B2: 4.23594	Sterimol/B3: 4.88426
Sterimol/B4: 10.6766	Sterimol/L: 15.3445

Surface and Volume Properties
Accessible surface: 591.595	Positive charged surface: 354.464	Negative charged surface: 237.131	Volume: 351.625
Hydrophobic surface: 452.96	Hydrophilic surface: 138.635

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.