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MMsINC code: MMs01861121

Type: Ionized
Formula: C₂₁H₂₂NO₅+

SMILES:

O1C=C(Oc2ccccc2OC)C(=O)c2c1c(C[NH+]1CCCC1)c(O)cc2

InChI:

InChI=1/C21H21NO5/c1-25-17-6-2-3-7-18(17)27-19-13-26-21-14(20(19)24)8-9-16(23)15(21)12-22-10-4-5-11-22/h2-3,6-9,13,23H,4-5,10-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8992 kcal/mol

Physical Properties
Molecular Weight: 368.409 g/mol	logS: -4.3884	SlogP: 2.3414	Reactive groups: 1

Topological Properties
Globularity: 0.0980951	Sterimol/B1: 2.44514	Sterimol/B2: 4.77224	Sterimol/B3: 4.88639
Sterimol/B4: 5.9833	Sterimol/L: 17.0228

Surface and Volume Properties
Accessible surface: 633.608	Positive charged surface: 456.491	Negative charged surface: 177.117	Volume: 350.75
Hydrophobic surface: 546.653	Hydrophilic surface: 86.955

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01861120
IBS-ZINC02428978