MMsINC Database Search


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MMsINC code: MMs02314735

Type: Neutral
Formula: C₂₁H₂₂NO₄+

SMILES:

O(C)c1c2c(c3Cc4cc(OC)c(OC)cc4-c3[n+](c2)C)ccc1OC

InChI:

InChI=1/C21H22NO4/c1-22-11-16-13(6-7-17(23-2)21(16)26-5)15-8-12-9-18(24-3)19(25-4)10-14(12)20(15)22/h6-7,9-11H,8H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.093 kcal/mol

Physical Properties
Molecular Weight: 352.41 g/mol	logS: -4.62837	SlogP: 3.62907	Reactive groups: 0

Topological Properties
Globularity: 0.0184195	Sterimol/B1: 2.32181	Sterimol/B2: 2.50917	Sterimol/B3: 3.18819
Sterimol/B4: 7.63694	Sterimol/L: 17.4311

Surface and Volume Properties
Accessible surface: 600.12	Positive charged surface: 500.372	Negative charged surface: 84.4444	Volume: 341.375
Hydrophobic surface: 533.399	Hydrophilic surface: 66.721

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.