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IFLAB-ZINC04339594

MMsINC code: MMs02043845

Type: Ionized
Formula: C₂₃H₂₆NO₅+

SMILES:

O\1c2c(ccc(O)c2C[NH+]2CCCCC2)C(=O)/C/1=C/c1ccc(OC)cc1OC

InChI:

InChI=1/C23H25NO5/c1-27-16-7-6-15(20(13-16)28-2)12-21-22(26)17-8-9-19(25)18(23(17)29-21)14-24-10-4-3-5-11-24/h6-9,12-13,25H,3-5,10-11,14H2,1-2H3/p+1/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6396 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.463 g/mol	logS: -4.88851	SlogP: 2.8608	Reactive groups: 1

Topological Properties
Globularity: 0.164693	Sterimol/B1: 2.41048	Sterimol/B2: 2.49479	Sterimol/B3: 6.97918
Sterimol/B4: 10.1551	Sterimol/L: 14.6264

Surface and Volume Properties
Accessible surface: 693.192	Positive charged surface: 540.151	Negative charged surface: 153.042	Volume: 384.25
Hydrophobic surface: 590.387	Hydrophilic surface: 102.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs02043844
IFLAB-ZINC04339594