MMsINC Database Search


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MMsINC code: MMs02228830

Type: Neutral
Formula: C₂₂H₂₀NO₆+

SMILES:

O1c2c(OC1)cc-1c(CC[n+]3c-1cc1c(c(OC)c(OC)cc1)c3CC(O)=O)c2

InChI:

InChI=1/C22H19NO6/c1-26-17-4-3-13-7-15-14-9-19-18(28-11-29-19)8-12(14)5-6-23(15)16(10-20(24)25)21(13)22(17)27-2/h3-4,7-9H,5-6,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.736 kcal/mol

Physical Properties
Molecular Weight: 394.403 g/mol	logS: -4.69294	SlogP: 2.98974	Reactive groups: 0

Topological Properties
Globularity: 0.0525452	Sterimol/B1: 2.54828	Sterimol/B2: 3.54462	Sterimol/B3: 3.97953
Sterimol/B4: 8.19823	Sterimol/L: 17.4999

Surface and Volume Properties
Accessible surface: 606.401	Positive charged surface: 429.448	Negative charged surface: 164.825	Volume: 350.625
Hydrophobic surface: 450.8	Hydrophilic surface: 155.601

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

MMs02228831
NCID-ZINC01567868