MMsINC Database Search


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MMsINC code: MMs01921567

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(O)c2CN1CCCCC1

InChI:

InChI=1/C19H19NO3/c21-17-9-8-14-13-6-2-3-7-15(13)19(22)23-18(14)16(17)12-20-10-4-1-5-11-20/h2-3,6-9,21H,1,4-5,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8939 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.95521	SlogP: 3.8441	Reactive groups: 0

Topological Properties
Globularity: 0.0764954	Sterimol/B1: 3.29945	Sterimol/B2: 3.91868	Sterimol/B3: 4.24302
Sterimol/B4: 6.05271	Sterimol/L: 15.0898

Surface and Volume Properties
Accessible surface: 523.406	Positive charged surface: 335.981	Negative charged surface: 177.285	Volume: 298.625
Hydrophobic surface: 437.132	Hydrophilic surface: 86.274

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

MMs01921568
IBS-ZINC05085455