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MMsINC code: MMs01807546

Type: Ionized
Formula: C₂₂H₂₄NO₆+

SMILES:

O1C=C(Oc2ccc(cc2)C(OCCC)=O)C(=O)c2c1c(C[NH+](C)C)c(O)cc2

InChI:

InChI=1/C22H23NO6/c1-4-11-27-22(26)14-5-7-15(8-6-14)29-19-13-28-21-16(20(19)25)9-10-18(24)17(21)12-23(2)3/h5-10,13,24H,4,11-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0405 kcal/mol

Physical Properties
Molecular Weight: 398.435 g/mol	logS: -4.69635	SlogP: 2.3654	Reactive groups: 1

Topological Properties
Globularity: 0.0427111	Sterimol/B1: 2.80998	Sterimol/B2: 3.26067	Sterimol/B3: 4.79391
Sterimol/B4: 7.96569	Sterimol/L: 20.0959

Surface and Volume Properties
Accessible surface: 705.726	Positive charged surface: 496.538	Negative charged surface: 209.188	Volume: 379.625
Hydrophobic surface: 524.632	Hydrophilic surface: 181.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01807545
IBS-ZINC02222733