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MMsINC code: MMs01195358

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O1c2cc(ccc2OC1)C(CC(O)=O)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H17NO4/c1-20-10-15(13-4-2-3-5-16(13)20)14(9-19(21)22)12-6-7-17-18(8-12)24-11-23-17/h2-8,10,14H,9,11H2,1H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.797 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -3.07914	SlogP: 3.8728	Reactive groups: 0

Topological Properties
Globularity: 0.273685	Sterimol/B1: 2.48265	Sterimol/B2: 2.48443	Sterimol/B3: 7.27315
Sterimol/B4: 8.10874	Sterimol/L: 14.4587

Surface and Volume Properties
Accessible surface: 550.058	Positive charged surface: 360.334	Negative charged surface: 186.927	Volume: 300.875
Hydrophobic surface: 406.382	Hydrophilic surface: 143.676

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01195359
COMGENEX-ZINC06724759