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ENAMINE-ZINC06458286

MMsINC code: MMs01663516

Type: Ionized
Formula: C₂₃H₃₂NO₅+

SMILES:

O1CCCC1C[NH+](Cc1ccccc1O)CC(O)COCc1ccccc1OC

InChI:

InChI=1/C23H31NO5/c1-27-23-11-5-3-8-19(23)16-28-17-20(25)14-24(15-21-9-6-12-29-21)13-18-7-2-4-10-22(18)26/h2-5,7-8,10-11,20-21,25-26H,6,9,12-17H2,1H3/p+1/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3799 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.511 g/mol	logS: -3.32339	SlogP: 2.0752	Reactive groups: 0

Topological Properties
Globularity: 0.0369866	Sterimol/B1: 3.38311	Sterimol/B2: 3.70369	Sterimol/B3: 4.00229
Sterimol/B4: 8.39719	Sterimol/L: 18.1566

Surface and Volume Properties
Accessible surface: 734.409	Positive charged surface: 561.122	Negative charged surface: 173.287	Volume: 413.375
Hydrophobic surface: 663.004	Hydrophilic surface: 71.405

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs01663515
ENAMINE-ZINC06458286