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MMsINC code: MMs01257507

Type: Neutral
Formula: C₁₉H₃₂NO₃+

SMILES:

O(CC(O)C[NH2+]C1CCCC1)c1ccc(OC)cc1C(C)(C)C

InChI:

InChI=1/C19H31NO3/c1-19(2,3)17-11-16(22-4)9-10-18(17)23-13-15(21)12-20-14-7-5-6-8-14/h9-11,14-15,20-21H,5-8,12-13H2,1-4H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6501 kcal/mol

Physical Properties
Molecular Weight: 322.469 g/mol	logS: -3.6877	SlogP: 2.2384	Reactive groups: 0

Topological Properties
Globularity: 0.0423389	Sterimol/B1: 2.56932	Sterimol/B2: 3.62103	Sterimol/B3: 3.69466
Sterimol/B4: 8.03882	Sterimol/L: 18.5354

Surface and Volume Properties
Accessible surface: 631.858	Positive charged surface: 496.924	Negative charged surface: 134.934	Volume: 347.125
Hydrophobic surface: 532.115	Hydrophilic surface: 99.743

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

MMs01257508
ENAMINE-ZINC02624244