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MMsINC code: MMs00511990

Type: Ionized
Formula: C₂₃H₂₆NO₅+

SMILES:

o1cc(c2c1ccc(O)c2C[NH+]1CCCCC1)C(=O)c1cc(OC)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4598 kcal/mol

Physical Properties
Molecular Weight: 396.463 g/mol	logS: -5.24304	SlogP: 3.2218	Reactive groups: 0

Topological Properties
Globularity: 0.234808	Sterimol/B1: 2.50563	Sterimol/B2: 5.58593	Sterimol/B3: 7.05308
Sterimol/B4: 7.92356	Sterimol/L: 15.2608

Surface and Volume Properties
Accessible surface: 650.708	Positive charged surface: 493.102	Negative charged surface: 154.29	Volume: 381.875
Hydrophobic surface: 574.579	Hydrophilic surface: 76.129

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

search links for this molecule:

Parent related molecule:

MMs00511989
CHEMBLOCK-ZINC01061860