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MMsINC code: MMs01713622

Type: Ionized
Formula: C₂₂H₃₂NO₆+

SMILES:

O(C)c1cc(ccc1OC)C[NH+](CC(O)COCc1cc(OC)c(OC)cc1)C

InChI:

InChI=1/C22H31NO6/c1-23(12-16-6-8-19(25-2)21(10-16)27-4)13-18(24)15-29-14-17-7-9-20(26-3)22(11-17)28-5/h6-11,18,24H,12-15H2,1-5H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.953 kcal/mol

Physical Properties
Molecular Weight: 406.499 g/mol	logS: -3.14146	SlogP: 1.8462	Reactive groups: 0

Topological Properties
Globularity: 0.0453957	Sterimol/B1: 2.89038	Sterimol/B2: 2.94956	Sterimol/B3: 5.25732
Sterimol/B4: 8.39102	Sterimol/L: 21.5668

Surface and Volume Properties
Accessible surface: 759.587	Positive charged surface: 647.477	Negative charged surface: 112.11	Volume: 410
Hydrophobic surface: 670.533	Hydrophilic surface: 89.054

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

search links for this molecule:

Parent related molecule:

MMs01713621
ENAMINE-ZINC06936805