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MMsINC code: MMs01001184

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(CCCn1cc(c2c1cccc2)C(O)=O)c1ccccc1C

InChI:

InChI=1/C19H19NO3/c1-14-7-2-5-10-18(14)23-12-6-11-20-13-16(19(21)22)15-8-3-4-9-17(15)20/h2-5,7-10,13H,6,11-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1513 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -3.74515	SlogP: 4.38342	Reactive groups: 0

Topological Properties
Globularity: 0.0923755	Sterimol/B1: 2.1227	Sterimol/B2: 5.28898	Sterimol/B3: 5.54405
Sterimol/B4: 6.61677	Sterimol/L: 17.0355

Surface and Volume Properties
Accessible surface: 585.899	Positive charged surface: 347.931	Negative charged surface: 231.651	Volume: 308.125
Hydrophobic surface: 478.558	Hydrophilic surface: 107.341

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01001185
CHEMDIV-ZINC06721557