MMsINC Database Search


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MMsINC code: MMs03248705

Type: Neutral
Formula: C₂₁H₂₂NO₆+

SMILES:

O(C)c1cc(ccc1OC)-c1[n+](cc2cc(OC)c(OC)cc2c1)CC(O)=O

InChI:

InChI=1/C21H21NO6/c1-25-17-6-5-13(8-18(17)26-2)16-7-14-9-19(27-3)20(28-4)10-15(14)11-22(16)12-21(23)24/h5-11H,12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.592 kcal/mol

Physical Properties
Molecular Weight: 384.408 g/mol	logS: -4.46678	SlogP: 3.1797	Reactive groups: 0

Topological Properties
Globularity: 0.049588	Sterimol/B1: 2.76818	Sterimol/B2: 4.40931	Sterimol/B3: 6.08909
Sterimol/B4: 6.27969	Sterimol/L: 18.0684

Surface and Volume Properties
Accessible surface: 640.085	Positive charged surface: 494.701	Negative charged surface: 134.667	Volume: 355.875
Hydrophobic surface: 501.187	Hydrophilic surface: 138.898

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs03248706
PUBCHEM-ZINC05361273