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MMsINC code: MMs01983809

Type: Ionized
Formula: C₂₃H₂₆NO₅+

SMILES:

O1c2c(C=C(c3cc(OC)c(OC)cc3)C1=O)ccc(O)c2C[NH+]1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7654 kcal/mol

Physical Properties
Molecular Weight: 396.463 g/mol	logS: -4.88851	SlogP: 2.7042	Reactive groups: 0

Topological Properties
Globularity: 0.0487332	Sterimol/B1: 3.14949	Sterimol/B2: 4.14791	Sterimol/B3: 4.5308
Sterimol/B4: 6.34395	Sterimol/L: 20.3452

Surface and Volume Properties
Accessible surface: 682.929	Positive charged surface: 530.096	Negative charged surface: 152.833	Volume: 386.125
Hydrophobic surface: 574.722	Hydrophilic surface: 108.207

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:

MMs01983808
IFLAB-ZINC01237923