MMsINC Database Search


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MMsINC code: MMs03249092

Type: Neutral
Formula: C₂₂H₂₄NO₆+

SMILES:

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

InChI:

InChI=1/C22H23NO6/c1-13(22(24)25)23-12-16-11-21(29-5)20(28-4)10-15(16)8-17(23)14-6-7-18(26-2)19(9-14)27-3/h6-13H,1-5H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.926 kcal/mol

Physical Properties
Molecular Weight: 398.435 g/mol	logS: -4.79399	SlogP: 3.5698	Reactive groups: 0

Topological Properties
Globularity: 0.0858034	Sterimol/B1: 2.75976	Sterimol/B2: 3.43959	Sterimol/B3: 5.72105
Sterimol/B4: 8.86543	Sterimol/L: 17.5499

Surface and Volume Properties
Accessible surface: 651.072	Positive charged surface: 489.151	Negative charged surface: 149.857	Volume: 372.5
Hydrophobic surface: 510.109	Hydrophilic surface: 140.963

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs03249093
PUBCHEM-ZINC05362431