MMsINC Database Search


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MMsINC code: MMs02625989

Type: Neutral
Formula: C₂₀H₁₆NO₄+

SMILES:

O1c2c(OC1)cc1c(c3[n+](cc4c(c3cc1)ccc(OC)c4O)C)c2

InChI:

InChI=1/C20H15NO4/c1-21-9-15-12(5-6-16(23-2)20(15)22)13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21/h3-9H,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.302 kcal/mol

Physical Properties
Molecular Weight: 334.351 g/mol	logS: -5.24233	SlogP: 3.7728	Reactive groups: 0

Topological Properties
Globularity: 0.0338225	Sterimol/B1: 2.40383	Sterimol/B2: 2.56724	Sterimol/B3: 4.50321
Sterimol/B4: 7.51019	Sterimol/L: 17.9766

Surface and Volume Properties
Accessible surface: 545.419	Positive charged surface: 384.266	Negative charged surface: 136.972	Volume: 305
Hydrophobic surface: 400.791	Hydrophilic surface: 144.628

Pharmacophoric Properties
Hydrogen bond donors: 1	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.