MMsINC Database Search


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MMsINC code: MMs03522164

Type: Neutral
Formula: C₂₀H₁₆NO₄+

SMILES:

O1c2c3c(ccc2OC1)c(c-1[n+](CCc2c-1cc1OCOc1c2)c3)C

InChI:

InChI=1/C20H16NO4/c1-11-13-2-3-16-20(25-10-22-16)15(13)8-21-5-4-12-6-17-18(24-9-23-17)7-14(12)19(11)21/h2-3,6-8H,4-5,9-10H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.748 kcal/mol

Physical Properties
Molecular Weight: 334.351 g/mol	logS: -4.52396	SlogP: 3.38259	Reactive groups: 0

Topological Properties
Globularity: 0.0339084	Sterimol/B1: 2.34266	Sterimol/B2: 2.56756	Sterimol/B3: 3.9637
Sterimol/B4: 7.18936	Sterimol/L: 16.6833

Surface and Volume Properties
Accessible surface: 534.799	Positive charged surface: 378.589	Negative charged surface: 144.521	Volume: 301
Hydrophobic surface: 402.104	Hydrophilic surface: 132.695

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.