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MMsINC code: MMs01718057

Type: Ionized
Formula: C₂₂H₂₂NO₅-

SMILES:

o1c2c(nc1/C(=C/c1cc(OCC(C)C)c(OC)cc1)/CC(=O)[O-])cccc2

InChI:

InChI=1/C22H23NO5/c1-14(2)13-27-20-11-15(8-9-19(20)26-3)10-16(12-21(24)25)22-23-17-6-4-5-7-18(17)28-22/h4-11,14H,12-13H2,1-3H3,(H,24,25)/p-1/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5701 kcal/mol

Physical Properties
Molecular Weight: 380.42 g/mol	logS: -5.0733	SlogP: 3.5518	Reactive groups: 0

Topological Properties
Globularity: 0.071654	Sterimol/B1: 3.65826	Sterimol/B2: 4.11174	Sterimol/B3: 5.24534
Sterimol/B4: 7.37862	Sterimol/L: 18.2057

Surface and Volume Properties
Accessible surface: 680.629	Positive charged surface: 442.043	Negative charged surface: 238.585	Volume: 370.25
Hydrophobic surface: 529.117	Hydrophilic surface: 151.512

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs01718056
ENAMINE-ZINC07001057