MMsINC Database Search


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MMsINC code: MMs02498024

Type: Ionized
Formula: C₂₀H₂₄NO₄+

SMILES:

OC1(CC[NH+](CC1C(=O)c1ccc(O)cc1)CC)c1ccc(O)cc1

InChI:

InChI=1/C20H23NO4/c1-2-21-12-11-20(25,15-5-9-17(23)10-6-15)18(13-21)19(24)14-3-7-16(22)8-4-14/h3-10,18,22-23,25H,2,11-13H2,1H3/p+1/t18-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9962 kcal/mol

Physical Properties
Molecular Weight: 342.415 g/mol	logS: -2.83905	SlogP: 1.4045	Reactive groups: 0

Topological Properties
Globularity: 0.169542	Sterimol/B1: 3.09285	Sterimol/B2: 3.6903	Sterimol/B3: 4.6676
Sterimol/B4: 5.58435	Sterimol/L: 14.4825

Surface and Volume Properties
Accessible surface: 552.972	Positive charged surface: 389.316	Negative charged surface: 163.655	Volume: 336.25
Hydrophobic surface: 376.268	Hydrophilic surface: 176.704

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02498023
NCID-ZINC05807728