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AURORAFEINCHEMIE-ZINC04064281

MMsINC code: MMs00465244

Type: Ionized
Formula: C₂₄H₃₄NO₄+

SMILES:

O(C)c1cc(ccc1OC)C1(CCCC1)C[NH+](CC(O)COc1ccccc1)C

InChI:

InChI=1/C24H33NO4/c1-25(16-20(26)17-29-21-9-5-4-6-10-21)18-24(13-7-8-14-24)19-11-12-22(27-2)23(15-19)28-3/h4-6,9-12,15,20,26H,7-8,13-14,16-18H2,1-3H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.024 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.539 g/mol	logS: -4.36829	SlogP: 2.4702	Reactive groups: 0

Topological Properties
Globularity: 0.108369	Sterimol/B1: 3.73543	Sterimol/B2: 4.34533	Sterimol/B3: 5.39191
Sterimol/B4: 7.33045	Sterimol/L: 20.8346

Surface and Volume Properties
Accessible surface: 719.725	Positive charged surface: 568.751	Negative charged surface: 150.974	Volume: 419.75
Hydrophobic surface: 653.593	Hydrophilic surface: 66.132

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

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Parent related molecule:

MMs00465243
AURORAFEINCHEMIE-ZINC04064281