MMsINC Database Search


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MMsINC code: MMs02239830

Type: Neutral
Formula: C₂₀H₂₀NO₄+

SMILES:

O(C)c1cc2c3Cc4cc(O)c(OC)cc4-c3[n+](cc2cc1OC)C

InChI:

InChI=1/C20H19NO4/c1-21-10-12-7-18(24-3)19(25-4)8-13(12)15-5-11-6-16(22)17(23-2)9-14(11)20(15)21/h6-10H,5H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.59 kcal/mol

Physical Properties
Molecular Weight: 338.383 g/mol	logS: -4.21604	SlogP: 3.32607	Reactive groups: 0

Topological Properties
Globularity: 0.0125937	Sterimol/B1: 2.41346	Sterimol/B2: 2.43086	Sterimol/B3: 2.50604
Sterimol/B4: 8.021	Sterimol/L: 16.7032

Surface and Volume Properties
Accessible surface: 575.824	Positive charged surface: 464.634	Negative charged surface: 95.3303	Volume: 321
Hydrophobic surface: 460.967	Hydrophilic surface: 114.857

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.