MMsINC Database Search


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MMsINC code: MMs00377252

Type: Ionized
Formula: C₂₁H₂₄NO₄+

SMILES:

O1CC[NH+](CC1)Cc1cc(ccc1OC)\C=C\C(=O)c1ccc(O)cc1

InChI:

InChI=1/C21H23NO4/c1-25-21-9-3-16(14-18(21)15-22-10-12-26-13-11-22)2-8-20(24)17-4-6-19(23)7-5-17/h2-9,14,23H,10-13,15H2,1H3/p+1/b8-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7906 kcal/mol

Physical Properties
Molecular Weight: 354.426 g/mol	logS: -3.79048	SlogP: 1.9784	Reactive groups: 1

Topological Properties
Globularity: 0.0334397	Sterimol/B1: 1.969	Sterimol/B2: 3.17017	Sterimol/B3: 4.68484
Sterimol/B4: 7.54722	Sterimol/L: 20.3526

Surface and Volume Properties
Accessible surface: 647.461	Positive charged surface: 456.825	Negative charged surface: 190.636	Volume: 355.75
Hydrophobic surface: 532.035	Hydrophilic surface: 115.426

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:

MMs00377251
ASINEX-ZINC04844458