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MMsINC code: MMs03070193

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(CC)c1cc2c([nH]c(-c3ccc(cc3)C)c2CC(O)=O)cc1

InChI:

InChI=1/C19H19NO3/c1-3-23-14-8-9-17-15(10-14)16(11-18(21)22)19(20-17)13-6-4-12(2)5-7-13/h4-10,20H,3,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2175 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.95234	SlogP: 4.16909	Reactive groups: 0

Topological Properties
Globularity: 0.0406347	Sterimol/B1: 3.16756	Sterimol/B2: 3.85205	Sterimol/B3: 5.15267
Sterimol/B4: 5.17999	Sterimol/L: 18.3005

Surface and Volume Properties
Accessible surface: 576.817	Positive charged surface: 355.318	Negative charged surface: 217.63	Volume: 304.875
Hydrophobic surface: 436.905	Hydrophilic surface: 139.912

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03070194
PUBCHEM-ZINC03752432