MMsINC Database Search


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MMsINC code: MMs02241660

Type: Neutral
Formula: C₂₁H₂₀NO₅+

SMILES:

O(C)c1cc2c3cc(O)c4cc(O)c(OC)cc4c3[n+](cc2cc1OC)C

InChI:

InChI=1/C21H19NO5/c1-22-10-11-5-19(26-3)20(27-4)8-12(11)14-7-16(23)13-6-17(24)18(25-2)9-15(13)21(14)22/h5-10,23H,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.848 kcal/mol

Physical Properties
Molecular Weight: 366.393 g/mol	logS: -5.02604	SlogP: 3.7669	Reactive groups: 0

Topological Properties
Globularity: 0.037745	Sterimol/B1: 2.12247	Sterimol/B2: 2.22224	Sterimol/B3: 4.55505
Sterimol/B4: 8.12757	Sterimol/L: 16.0082

Surface and Volume Properties
Accessible surface: 599.069	Positive charged surface: 464.657	Negative charged surface: 112.417	Volume: 338.625
Hydrophobic surface: 441.996	Hydrophilic surface: 157.073

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.