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MMsINC code: MMs01640487

Type: Ionized
Formula: C₁₉H₁₄NO₅-

SMILES:

o1c2c(nc1/C(=C\c1cc3OCCOc3cc1)/CC(=O)[O-])cccc2

InChI:

InChI=1/C19H15NO5/c21-18(22)11-13(19-20-14-3-1-2-4-15(14)25-19)9-12-5-6-16-17(10-12)24-8-7-23-16/h1-6,9-10H,7-8,11H2,(H,21,22)/p-1/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8482 kcal/mol

Physical Properties
Molecular Weight: 336.323 g/mol	logS: -4.49139	SlogP: 2.2796	Reactive groups: 0

Topological Properties
Globularity: 0.0489135	Sterimol/B1: 2.80931	Sterimol/B2: 3.47227	Sterimol/B3: 3.49388
Sterimol/B4: 7.1374	Sterimol/L: 18.0277

Surface and Volume Properties
Accessible surface: 570.967	Positive charged surface: 341.661	Negative charged surface: 229.306	Volume: 305.875
Hydrophobic surface: 439.586	Hydrophilic surface: 131.381

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:

MMs01640486
ENAMINE-ZINC05798225