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CHEMDIV-ZINC04263172

MMsINC code: MMs00932759

Type: Ionized
Formula: C₂₃H₂₈NO₃+

SMILES:

O1CCCC1C[NH+]1CC(C(=O)c2ccccc2)C(O)(CC1)c1ccccc1

InChI:

InChI=1/C23H27NO3/c25-22(18-8-3-1-4-9-18)21-17-24(16-20-12-7-15-27-20)14-13-23(21,26)19-10-5-2-6-11-19/h1-6,8-11,20-21,26H,7,12-17H2/p+1/t20-,21-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.99 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 366.481 g/mol	logS: -3.93076	SlogP: 2.1524	Reactive groups: 0

Topological Properties
Globularity: 0.140167	Sterimol/B1: 2.13002	Sterimol/B2: 3.47809	Sterimol/B3: 5.06736
Sterimol/B4: 8.19469	Sterimol/L: 15.7806

Surface and Volume Properties
Accessible surface: 614.334	Positive charged surface: 462.505	Negative charged surface: 151.829	Volume: 374
Hydrophobic surface: 559.088	Hydrophilic surface: 55.246

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

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:

MMs00932758
CHEMDIV-ZINC04263172