MMsINC Database Search


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MMsINC code: MMs01697380

Type: Ionized
Formula: C₂₂H₃₂NO₅+

SMILES:

O(CC)c1ccc(cc1OC)C[NH+](CC(O)COCc1ccc(OC)cc1)C

InChI:

InChI=1/C22H31NO5/c1-5-28-21-11-8-18(12-22(21)26-4)13-23(2)14-19(24)16-27-15-17-6-9-20(25-3)10-7-17/h6-12,19,24H,5,13-16H2,1-4H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8854 kcal/mol

Physical Properties
Molecular Weight: 390.5 g/mol	logS: -3.41829	SlogP: 2.2277	Reactive groups: 0

Topological Properties
Globularity: 0.0542853	Sterimol/B1: 2.97876	Sterimol/B2: 3.37208	Sterimol/B3: 4.69605
Sterimol/B4: 8.35557	Sterimol/L: 21.0593

Surface and Volume Properties
Accessible surface: 750.807	Positive charged surface: 599.041	Negative charged surface: 151.766	Volume: 407.5
Hydrophobic surface: 652.247	Hydrophilic surface: 98.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs01697379
ENAMINE-ZINC06787514