MMsINC Database Search


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MMsINC code: MMs01890045

Type: Neutral
Formula: C₁₈H₂₃NO₃

SMILES:

O1CCC(NCC(O)COc2c3c(ccc2)cccc3)CC1

InChI:

InChI=1/C18H23NO3/c20-16(12-19-15-8-10-21-11-9-15)13-22-18-7-3-5-14-4-1-2-6-17(14)18/h1-7,15-16,19-20H,8-13H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.581 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -3.57256	SlogP: 2.3481	Reactive groups: 0

Topological Properties
Globularity: 0.0351021	Sterimol/B1: 3.23301	Sterimol/B2: 3.31823	Sterimol/B3: 3.80853
Sterimol/B4: 6.46446	Sterimol/L: 18.1511

Surface and Volume Properties
Accessible surface: 585.663	Positive charged surface: 404.139	Negative charged surface: 170.452	Volume: 306
Hydrophobic surface: 515.804	Hydrophilic surface: 69.859

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

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

MMs01890046
IBS-ZINC04729574