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MMsINC code: MMs02035258

Type: Ionized
Formula: C₁₉H₃₂NO₄+

SMILES:

O1C(C[NH+](CC1C)CC(O)COCCOc1ccc(cc1)CC)C

InChI:

InChI=1/C19H31NO4/c1-4-17-5-7-19(8-6-17)23-10-9-22-14-18(21)13-20-11-15(2)24-16(3)12-20/h5-8,15-16,18,21H,4,9-14H2,1-3H3/p+1/t15-,16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4573 kcal/mol

Physical Properties
Molecular Weight: 338.468 g/mol	logS: -3.1839	SlogP: 0.69737	Reactive groups: 0

Topological Properties
Globularity: 0.0627479	Sterimol/B1: 3.62384	Sterimol/B2: 3.85325	Sterimol/B3: 5.0779
Sterimol/B4: 6.49387	Sterimol/L: 19.8804

Surface and Volume Properties
Accessible surface: 680.739	Positive charged surface: 530.284	Negative charged surface: 150.455	Volume: 358.625
Hydrophobic surface: 564.158	Hydrophilic surface: 116.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02035257
IFLAB-ZINC04279107