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CHEMDIV-ZINC06727341

MMsINC code: MMs01002489

Type: Ionized
Formula: C₂₆H₃₈NO₃+

SMILES:

O1CC[NH+](CC1)CC(C(O)(CCCCC)c1ccc(OCC)cc1)c1ccccc1

InChI:

InChI=1/C26H37NO3/c1-3-5-9-16-26(28,23-12-14-24(15-13-23)30-4-2)25(22-10-7-6-8-11-22)21-27-17-19-29-20-18-27/h6-8,10-15,25,28H,3-5,9,16-21H2,1-2H3/p+1/t25-,26+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.818 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.594 g/mol	logS: -5.47704	SlogP: 3.8636	Reactive groups: 0

Topological Properties
Globularity: 0.122287	Sterimol/B1: 2.18836	Sterimol/B2: 3.6923	Sterimol/B3: 4.69489
Sterimol/B4: 12.469	Sterimol/L: 17.0954

Surface and Volume Properties
Accessible surface: 746.167	Positive charged surface: 574.236	Negative charged surface: 171.931	Volume: 446.5
Hydrophobic surface: 651.598	Hydrophilic surface: 94.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01002488
CHEMDIV-ZINC06727341