MMsINC Database Search


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MMsINC code: MMs03493691

Type: Neutral
Formula: C₂₀H₁₈NO₄+

SMILES:

O1c2c3c(cc-4[n+](CCc5cc(OC)c(OC)cc-45)c3)ccc2OC1

InChI:

InChI=1/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.6 kcal/mol

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

Topological Properties
Globularity: 0.0179375	Sterimol/B1: 2.5284	Sterimol/B2: 3.39355	Sterimol/B3: 3.63543
Sterimol/B4: 7.13501	Sterimol/L: 17.3859

Surface and Volume Properties
Accessible surface: 572.075	Positive charged surface: 433.961	Negative charged surface: 122.701	Volume: 311.875
Hydrophobic surface: 476.174	Hydrophilic surface: 95.901

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.