MMsINC Database Search


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MMsINC code: MMs01901339

Type: Neutral
Formula: C₁₅H₂₇NO₃

SMILES:

O1CCN(CC1)CC(OCC1CCC(CC1C)C)=O

InChI:

InChI=1/C15H27NO3/c1-12-3-4-14(13(2)9-12)11-19-15(17)10-16-5-7-18-8-6-16/h12-14H,3-11H2,1-2H3/t12-,13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.048 kcal/mol

Physical Properties
Molecular Weight: 269.385 g/mol	logS: -3.39289	SlogP: 1.9341	Reactive groups: 1

Topological Properties
Globularity: 0.033931	Sterimol/B1: 2.87719	Sterimol/B2: 3.04618	Sterimol/B3: 3.08732
Sterimol/B4: 5.83902	Sterimol/L: 17.1186

Surface and Volume Properties
Accessible surface: 541.778	Positive charged surface: 451.266	Negative charged surface: 90.5118	Volume: 282.875
Hydrophobic surface: 455.628	Hydrophilic surface: 86.15

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.