MMsINC Database Search


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MMsINC code: MMs00016190

Type: Ionized
Formula: C₂₁H₁₈NO₆-

SMILES:

Oc1ccc(O)cc1CN(Cc1ccccc1O)c1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.687 kcal/mol

Physical Properties
Molecular Weight: 380.376 g/mol	logS: -3.63014	SlogP: 2.6121	Reactive groups: 0

Topological Properties
Globularity: 0.174506	Sterimol/B1: 3.25536	Sterimol/B2: 3.54069	Sterimol/B3: 5.76829
Sterimol/B4: 7.98337	Sterimol/L: 14.7375

Surface and Volume Properties
Accessible surface: 582.098	Positive charged surface: 294.824	Negative charged surface: 287.274	Volume: 344
Hydrophobic surface: 372.491	Hydrophilic surface: 209.607

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
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:

MMs00016189
ACROSORGANICS-ZINC03873083