MMsINC Database Search


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MMsINC code: MMs01397908

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1c2c(ccc(OCC(=O)c3cc(n(C)c3C)C)c2)C(=CC1=O)C

InChI:

InChI=1/C19H19NO4/c1-11-7-19(22)24-18-9-14(5-6-15(11)18)23-10-17(21)16-8-12(2)20(4)13(16)3/h5-9H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6567 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.21504	SlogP: 3.58514	Reactive groups: 0

Topological Properties
Globularity: 0.00791782	Sterimol/B1: 2.50798	Sterimol/B2: 2.50906	Sterimol/B3: 2.74877
Sterimol/B4: 6.54196	Sterimol/L: 17.9499

Surface and Volume Properties
Accessible surface: 593.613	Positive charged surface: 357.559	Negative charged surface: 236.054	Volume: 314.5
Hydrophobic surface: 474.665	Hydrophilic surface: 118.948

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.