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MMsINC code: MMs00922773

Type: Ionized
Formula: C₁₉H₃₂NO₃+

SMILES:

O1C(C[NH+](CC1C)CC(O)COc1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C19H31NO3/c1-14-10-20(11-15(2)23-14)12-17(21)13-22-18-8-6-16(7-9-18)19(3,4)5/h6-9,14-15,17,21H,10-13H2,1-5H3/p+1/t14-,15+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1916 kcal/mol

Physical Properties
Molecular Weight: 322.469 g/mol	logS: -4.0717	SlogP: 1.4159	Reactive groups: 0

Topological Properties
Globularity: 0.0356278	Sterimol/B1: 2.39901	Sterimol/B2: 2.82316	Sterimol/B3: 4.12205
Sterimol/B4: 6.99382	Sterimol/L: 19.1966

Surface and Volume Properties
Accessible surface: 644.15	Positive charged surface: 487.314	Negative charged surface: 156.836	Volume: 351
Hydrophobic surface: 503.085	Hydrophilic surface: 141.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00922772
CHEMDIV-ZINC04010798