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MMsINC code: MMs01640521

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

o1c2c(nc1/C(=C/c1cccc(OCC)c1OC)/CC(O)=O)cccc2

InChI:

InChI=1/C20H19NO5/c1-3-25-17-10-6-7-13(19(17)24-2)11-14(12-18(22)23)20-21-15-8-4-5-9-16(15)26-20/h4-11H,3,12H2,1-2H3,(H,22,23)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.259 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.40931	SlogP: 4.2504	Reactive groups: 0

Topological Properties
Globularity: 0.0353021	Sterimol/B1: 3.15978	Sterimol/B2: 3.16355	Sterimol/B3: 3.34113
Sterimol/B4: 7.93784	Sterimol/L: 18.8575

Surface and Volume Properties
Accessible surface: 619.514	Positive charged surface: 408.405	Negative charged surface: 211.109	Volume: 333.5
Hydrophobic surface: 473.357	Hydrophilic surface: 146.157

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01640522
ENAMINE-ZINC05798253