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MMsINC code: MMs01844457

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O1c2c(ccc(O)c2C)C(=CC1=O)CN(Cc1ccccc1)C

InChI:

InChI=1/C19H19NO3/c1-13-17(21)9-8-16-15(10-18(22)23-19(13)16)12-20(2)11-14-6-4-3-5-7-14/h3-10,21H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.027 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.2449	SlogP: 3.40142	Reactive groups: 0

Topological Properties
Globularity: 0.0987677	Sterimol/B1: 2.54564	Sterimol/B2: 4.51702	Sterimol/B3: 5.14739
Sterimol/B4: 5.685	Sterimol/L: 15.509

Surface and Volume Properties
Accessible surface: 550.886	Positive charged surface: 341.632	Negative charged surface: 209.254	Volume: 301.875
Hydrophobic surface: 433.005	Hydrophilic surface: 117.881

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01844458
IBS-ZINC02365301