MMsINC Database Search


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MMsINC code: MMs00016179

Type: Neutral
Formula: C₂₁H₁₈NO₄+

SMILES:

O1c2c(OC1)cc1c(c3[n+](cc4c(c3cc1)ccc(OC)c4OC)C)c2

InChI:

InChI=1/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.033 kcal/mol

Physical Properties
Molecular Weight: 348.378 g/mol	logS: -5.65466	SlogP: 4.0758	Reactive groups: 0

Topological Properties
Globularity: 0.0407973	Sterimol/B1: 2.57478	Sterimol/B2: 2.94578	Sterimol/B3: 4.91587
Sterimol/B4: 7.40382	Sterimol/L: 17.8877

Surface and Volume Properties
Accessible surface: 571.536	Positive charged surface: 421.79	Negative charged surface: 126.424	Volume: 324.25
Hydrophobic surface: 469.211	Hydrophilic surface: 102.325

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.