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MMsINC code: MMs00994121

Type: Ionized
Formula: C₂₁H₃₀NO₄+

SMILES:

o1c2c(c(C(OCC(C)C)=O)c1C)c(C[NH+]1CCCCC1C)c(O)cc2

InChI:

InChI=1/C21H29NO4/c1-13(2)12-25-21(24)19-15(4)26-18-9-8-17(23)16(20(18)19)11-22-10-6-5-7-14(22)3/h8-9,13-14,23H,5-7,10-12H2,1-4H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4654 kcal/mol

Physical Properties
Molecular Weight: 360.474 g/mol	logS: -4.82255	SlogP: 3.48332	Reactive groups: 0

Topological Properties
Globularity: 0.222712	Sterimol/B1: 2.5639	Sterimol/B2: 2.96546	Sterimol/B3: 5.4336
Sterimol/B4: 10.0234	Sterimol/L: 13.872

Surface and Volume Properties
Accessible surface: 604.268	Positive charged surface: 443.018	Negative charged surface: 158.338	Volume: 368.875
Hydrophobic surface: 499.762	Hydrophilic surface: 104.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00994120
CHEMDIV-ZINC05182522