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MMsINC code: MMs03523899

Type: Ionized
Formula: C₁₈H₂₆NO₃+

SMILES:

O(C(=O)C(CO)c1ccc(cc1)C)C1CC2[NH+](C(C1)CC2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1615 kcal/mol

Physical Properties
Molecular Weight: 304.41 g/mol	logS: -2.95228	SlogP: 0.82222	Reactive groups: 0

Topological Properties
Globularity: 0.0938153	Sterimol/B1: 2.48479	Sterimol/B2: 3.74695	Sterimol/B3: 3.86536
Sterimol/B4: 5.91191	Sterimol/L: 16.7095

Surface and Volume Properties
Accessible surface: 545.46	Positive charged surface: 389.141	Negative charged surface: 156.319	Volume: 313.625
Hydrophobic surface: 460.556	Hydrophilic surface: 84.904

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:

MMs03523898
PUBCHEM-ZINC06071070