MMsINC Database Search


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MMsINC code: MMs02406482

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O1CCN(CC)C(CC(=O)c2ccccc2)C1(O)c1ccccc1

InChI:

InChI=1/C20H23NO3/c1-2-21-13-14-24-20(23,17-11-7-4-8-12-17)19(21)15-18(22)16-9-5-3-6-10-16/h3-12,19,23H,2,13-15H2,1H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.976 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -3.70961	SlogP: 3.1369	Reactive groups: 0

Topological Properties
Globularity: 0.126881	Sterimol/B1: 2.46471	Sterimol/B2: 3.04095	Sterimol/B3: 4.27817
Sterimol/B4: 8.4607	Sterimol/L: 13.5065

Surface and Volume Properties
Accessible surface: 548.169	Positive charged surface: 371.69	Negative charged surface: 176.479	Volume: 324.125
Hydrophobic surface: 479.455	Hydrophilic surface: 68.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02406483
NCID-ZINC04792158