MMsINC Database Search


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MMsINC code: MMs00293712

Type: Neutral
Formula: C₁₅H₂₃NO₄

SMILES:

O1CCC(N(C(=O)c2occc2)CCCO)CC1(C)C

InChI:

InChI=1/C15H23NO4/c1-15(2)11-12(6-10-20-15)16(7-4-8-17)14(18)13-5-3-9-19-13/h3,5,9,12,17H,4,6-8,10-11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2942 kcal/mol

Physical Properties
Molecular Weight: 281.352 g/mol	logS: -2.52526	SlogP: 2.0618	Reactive groups: 0

Topological Properties
Globularity: 0.126827	Sterimol/B1: 2.56562	Sterimol/B2: 4.05687	Sterimol/B3: 5.35212
Sterimol/B4: 6.49451	Sterimol/L: 13.687

Surface and Volume Properties
Accessible surface: 515.258	Positive charged surface: 360.007	Negative charged surface: 155.252	Volume: 279.875
Hydrophobic surface: 396.93	Hydrophilic surface: 118.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.