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MMsINC code: MMs01714636

Type: Ionized
Formula: C₂₁H₃₀NO₄+

SMILES:

O(C)c1cc(ccc1OC)COCC(O)C[NH+](Cc1ccccc1)CC

InChI:

InChI=1/C21H29NO4/c1-4-22(13-17-8-6-5-7-9-17)14-19(23)16-26-15-18-10-11-20(24-2)21(12-18)25-3/h5-12,19,23H,4,13-16H2,1-3H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3428 kcal/mol

Physical Properties
Molecular Weight: 360.474 g/mol	logS: -3.36791	SlogP: 2.2191	Reactive groups: 0

Topological Properties
Globularity: 0.058226	Sterimol/B1: 2.32952	Sterimol/B2: 2.98214	Sterimol/B3: 5.0157
Sterimol/B4: 8.3142	Sterimol/L: 19.989

Surface and Volume Properties
Accessible surface: 692.417	Positive charged surface: 524.938	Negative charged surface: 167.479	Volume: 380.125
Hydrophobic surface: 609.606	Hydrophilic surface: 82.811

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:

MMs01714635
ENAMINE-ZINC06939809