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MMsINC code: MMs01858331

Type: Ionized
Formula: C₂₂H₂₄NO₆+

SMILES:

O1c2c(ccc(O)c2C[NH+](C)C)C(=O)C(Oc2ccc(cc2)C(OCC)=O)=C1C

InChI:

InChI=1/C22H23NO6/c1-5-27-22(26)14-6-8-15(9-7-14)29-20-13(2)28-21-16(19(20)25)10-11-18(24)17(21)12-23(3)4/h6-11,24H,5,12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6027 kcal/mol

Physical Properties
Molecular Weight: 398.435 g/mol	logS: -4.80074	SlogP: 2.3654	Reactive groups: 1

Topological Properties
Globularity: 0.0807807	Sterimol/B1: 2.36607	Sterimol/B2: 2.61959	Sterimol/B3: 6.05705
Sterimol/B4: 7.28361	Sterimol/L: 19.8103

Surface and Volume Properties
Accessible surface: 698.412	Positive charged surface: 504.272	Negative charged surface: 194.14	Volume: 381.125
Hydrophobic surface: 531.061	Hydrophilic surface: 167.351

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

search links for this molecule:

Parent related molecule:

MMs01858330
IBS-ZINC02420609