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MMsINC code: MMs01222775

Type: Neutral
Formula: C₁₅H₂₄NO₃+

SMILES:

O1CC[NH+](CC1)CC(O)COc1cc(C)c(cc1)C

InChI:

InChI=1/C15H23NO3/c1-12-3-4-15(9-13(12)2)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4789 kcal/mol

Physical Properties
Molecular Weight: 266.361 g/mol	logS: -2.34554	SlogP: -0.04176	Reactive groups: 0

Topological Properties
Globularity: 0.0337245	Sterimol/B1: 3.21887	Sterimol/B2: 3.36367	Sterimol/B3: 3.42919
Sterimol/B4: 5.25411	Sterimol/L: 16.8708

Surface and Volume Properties
Accessible surface: 541.901	Positive charged surface: 416.191	Negative charged surface: 125.71	Volume: 280.25
Hydrophobic surface: 473.943	Hydrophilic surface: 67.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01222776
ENAMINE-ZINC00064555