MMsINC Database Search


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MMsINC code: MMs03493759

Type: Neutral
Formula: C₂₀H₁₈NO₄+

SMILES:

O1c2c(OC1)cc-1c(CC[n+]3c-1cc1cc(OC)c(OC)cc1c3)c2

InChI:

InChI=1/C20H18NO4/c1-22-17-7-13-5-16-15-9-20-19(24-11-25-20)6-12(15)3-4-21(16)10-14(13)8-18(17)23-2/h5-10H,3-4,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.613 kcal/mol

Physical Properties
Molecular Weight: 336.367 g/mol	logS: -4.50915	SlogP: 3.36267	Reactive groups: 0

Topological Properties
Globularity: 0.0177585	Sterimol/B1: 2.1966	Sterimol/B2: 2.86452	Sterimol/B3: 3.15327
Sterimol/B4: 8.74941	Sterimol/L: 16.9203

Surface and Volume Properties
Accessible surface: 569.221	Positive charged surface: 432.37	Negative charged surface: 122.058	Volume: 313
Hydrophobic surface: 468.709	Hydrophilic surface: 100.512

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.