MMsINC Database Search


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MMsINC code: MMs00122993

Type: Neutral
Formula: C₂₀H₁₉O₃+

SMILES:

[o+]1c(cc(cc1C)-c1ccc(OC)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C20H19O3/c1-14-12-17(15-4-8-18(21-2)9-5-15)13-20(23-14)16-6-10-19(22-3)11-7-16/h4-13H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.309 kcal/mol

Physical Properties
Molecular Weight: 307.369 g/mol	logS: -6.49349	SlogP: 5.22032	Reactive groups: 0

Topological Properties
Globularity: 0.00682901	Sterimol/B1: 1.969	Sterimol/B2: 2.3763	Sterimol/B3: 2.51205
Sterimol/B4: 9.49293	Sterimol/L: 17.2522

Surface and Volume Properties
Accessible surface: 575.124	Positive charged surface: 370.906	Negative charged surface: 187.839	Volume: 309.75
Hydrophobic surface: 546.062	Hydrophilic surface: 29.062

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.