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MMsINC code: MMs01792285

Type: Ionized
Formula: C₂₂H₂₄NO₆+

SMILES:

O\1c2c(ccc(O)c2C[NH+]2CCOCC2)C(=O)/C/1=C\c1cccc(OC)c1OC

InChI:

InChI=1/C22H23NO6/c1-26-18-5-3-4-14(21(18)27-2)12-19-20(25)15-6-7-17(24)16(22(15)29-19)13-23-8-10-28-11-9-23/h3-7,12,24H,8-11,13H2,1-2H3/p+1/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.359 kcal/mol

Physical Properties
Molecular Weight: 398.435 g/mol	logS: -4.42584	SlogP: 1.7071	Reactive groups: 1

Topological Properties
Globularity: 0.0793569	Sterimol/B1: 3.32649	Sterimol/B2: 4.16379	Sterimol/B3: 4.78671
Sterimol/B4: 6.14758	Sterimol/L: 19.2001

Surface and Volume Properties
Accessible surface: 666.347	Positive charged surface: 523.099	Negative charged surface: 143.249	Volume: 377.625
Hydrophobic surface: 564.097	Hydrophilic surface: 102.25

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01792284
IBS-ZINC02129341