MMsINC Database Search


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MMsINC code: MMs01894822

Type: Neutral
Formula: C₂₀H₁₈N₂O₆

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C20H18N2O6/c1-4-27-20(24)18-12(2)21(3)17-10-9-15(11-16(17)18)28-19(23)13-5-7-14(8-6-13)22(25)26/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.407 kcal/mol

Physical Properties
Molecular Weight: 382.372 g/mol	logS: -5.49541	SlogP: 4.15002	Reactive groups: 0

Topological Properties
Globularity: 0.0576553	Sterimol/B1: 2.48697	Sterimol/B2: 2.53027	Sterimol/B3: 4.93042
Sterimol/B4: 10.2816	Sterimol/L: 17.8024

Surface and Volume Properties
Accessible surface: 666.578	Positive charged surface: 359.596	Negative charged surface: 300.731	Volume: 346.625
Hydrophobic surface: 490.921	Hydrophilic surface: 175.657

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.