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MMsINC code: MMs02841794

Type: Ionized
Formula: C₁₈H₂₆NO₃+

SMILES:

O(C(=O)C(CO)(C)c1ccccc1)C1CC2[NH+](C(C1)CC2)C

InChI:

InChI=1/C18H25NO3/c1-18(12-20,13-6-4-3-5-7-13)17(21)22-16-10-14-8-9-15(11-16)19(14)2/h3-7,14-16,20H,8-12H2,1-2H3/p+1/t14-,15+,16+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6968 kcal/mol

Physical Properties
Molecular Weight: 304.41 g/mol	logS: -2.68013	SlogP: 0.6879	Reactive groups: 0

Topological Properties
Globularity: 0.113314	Sterimol/B1: 2.23134	Sterimol/B2: 3.93641	Sterimol/B3: 5.22441
Sterimol/B4: 5.52116	Sterimol/L: 15.7538

Surface and Volume Properties
Accessible surface: 528.887	Positive charged surface: 376	Negative charged surface: 152.887	Volume: 313.375
Hydrophobic surface: 431.507	Hydrophilic surface: 97.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02841793
PUBCHEM-ZINC01999320