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MMsINC code: MMs01718055

Type: Ionized
Formula: C₂₁H₂₀NO₅-

SMILES:

o1c2c(nc1/C(=C/c1cccc(OC)c1OC(C)C)/CC(=O)[O-])cccc2

InChI:

InChI=1/C21H21NO5/c1-13(2)26-20-14(7-6-10-18(20)25-3)11-15(12-19(23)24)21-22-16-8-4-5-9-17(16)27-21/h4-11,13H,12H2,1-3H3,(H,23,24)/p-1/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8982 kcal/mol

Physical Properties
Molecular Weight: 366.393 g/mol	logS: -4.99697	SlogP: 3.3042	Reactive groups: 0

Topological Properties
Globularity: 0.100287	Sterimol/B1: 2.43502	Sterimol/B2: 2.71973	Sterimol/B3: 4.67006
Sterimol/B4: 9.10829	Sterimol/L: 16.33

Surface and Volume Properties
Accessible surface: 627.407	Positive charged surface: 378.511	Negative charged surface: 248.895	Volume: 352
Hydrophobic surface: 476.777	Hydrophilic surface: 150.63

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

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Parent related molecule:

MMs01718054
ENAMINE-ZINC07001054