MMsINC Database Search


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MMsINC code: MMs01712105

Type: Tautomer
Formula: C₂₁H₃₃NO₃

SMILES:

O(CC(O)CNC1CCCCCCC1)c1ccc(cc1)CCC(=O)C

InChI:

InChI=1/C21H33NO3/c1-17(23)9-10-18-11-13-21(14-12-18)25-16-20(24)15-22-19-7-5-3-2-4-6-8-19/h11-14,19-20,22,24H,2-10,15-16H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.962 kcal/mol

Physical Properties
Molecular Weight: 347.499 g/mol	logS: -3.7569	SlogP: 3.65037	Reactive groups: 1

Topological Properties
Globularity: 0.035879	Sterimol/B1: 2.48523	Sterimol/B2: 3.25552	Sterimol/B3: 4.12686
Sterimol/B4: 6.68481	Sterimol/L: 21.2109

Surface and Volume Properties
Accessible surface: 684.504	Positive charged surface: 485.582	Negative charged surface: 198.922	Volume: 370.875
Hydrophobic surface: 586.173	Hydrophilic surface: 98.331

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

MMs01712104
ENAMINE-ZINC06905200