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MMsINC code: MMs02268400

Type: Ionized
Formula: C₂₂H₂₆NO₆+

SMILES:

O1c2c(OC1)cc1c(C(=O)Cc3c(C[NH+](CC1)C)c(OC)c(OC)cc3)c2OC

InChI:

InChI=1/C22H25NO6/c1-23-8-7-14-10-18-21(29-12-28-18)22(27-4)19(14)16(24)9-13-5-6-17(25-2)20(26-3)15(13)11-23/h5-6,10H,7-9,11-12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.609 kcal/mol

Physical Properties
Molecular Weight: 400.451 g/mol	logS: -3.65633	SlogP: 1.70364	Reactive groups: 0

Topological Properties
Globularity: 0.200655	Sterimol/B1: 2.38066	Sterimol/B2: 3.49489	Sterimol/B3: 5.66129
Sterimol/B4: 8.30314	Sterimol/L: 15.6142

Surface and Volume Properties
Accessible surface: 622.058	Positive charged surface: 531.734	Negative charged surface: 90.3237	Volume: 380.375
Hydrophobic surface: 511.375	Hydrophilic surface: 110.683

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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:

MMs02268399
NCID-ZINC01620128