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MMsINC code: MMs01571918

Type: Ionized
Formula: C₂₄H₂₆NO₄+

SMILES:

O(CC(O)C[NH2+]Cc1ccc(cc1)C(OC)=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H25NO4/c1-28-24(27)21-9-7-18(8-10-21)15-25-16-22(26)17-29-23-13-11-20(12-14-23)19-5-3-2-4-6-19/h2-14,22,25-26H,15-17H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0846 kcal/mol

Physical Properties
Molecular Weight: 392.475 g/mol	logS: -5.55128	SlogP: 2.9099	Reactive groups: 0

Topological Properties
Globularity: 0.015311	Sterimol/B1: 2.38543	Sterimol/B2: 2.97665	Sterimol/B3: 3.50105
Sterimol/B4: 5.95867	Sterimol/L: 25.9506

Surface and Volume Properties
Accessible surface: 747.045	Positive charged surface: 495.274	Negative charged surface: 247.051	Volume: 397.625
Hydrophobic surface: 641.194	Hydrophilic surface: 105.851

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

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:

MMs01571917
ENAMINE-ZINC04980048