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MMsINC code: MMs01794282

Type: Ionized
Formula: C₂₃H₂₀NO₆+

SMILES:

O1c2c(C=C(C3=CC(Oc4c3ccc(O)c4C[NH+]3CCOCC3)=O)C1=O)cccc2

InChI:

InChI=1/C23H19NO6/c25-19-6-5-15-16(17-11-14-3-1-2-4-20(14)29-23(17)27)12-21(26)30-22(15)18(19)13-24-7-9-28-10-8-24/h1-6,11-12,25H,7-10,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.252 kcal/mol

Physical Properties
Molecular Weight: 406.414 g/mol	logS: -5.74723	SlogP: 1.3787	Reactive groups: 0

Topological Properties
Globularity: 0.0803263	Sterimol/B1: 3.04229	Sterimol/B2: 4.66032	Sterimol/B3: 5.25131
Sterimol/B4: 6.02285	Sterimol/L: 18.6363

Surface and Volume Properties
Accessible surface: 639.966	Positive charged surface: 416.226	Negative charged surface: 223.74	Volume: 370.5
Hydrophobic surface: 465.496	Hydrophilic surface: 174.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01794281
IBS-ZINC02138129