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MMsINC code: MMs03219078

Type: Ionized
Formula: C₁₉H₂₆NO₄+

SMILES:

O(C(=O)C)C1CC2[NH+](C(CC2)C1C(OC(=O)C)c1ccccc1)C

InChI:

InChI=1/C19H25NO4/c1-12(21)23-17-11-15-9-10-16(20(15)3)18(17)19(24-13(2)22)14-7-5-4-6-8-14/h4-8,15-19H,9-11H2,1-3H3/p+1/t15-,16+,17-,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0194 kcal/mol

Physical Properties
Molecular Weight: 332.42 g/mol	logS: -3.04232	SlogP: 1.3836	Reactive groups: 0

Topological Properties
Globularity: 0.417714	Sterimol/B1: 2.49172	Sterimol/B2: 2.66711	Sterimol/B3: 6.85009
Sterimol/B4: 8.68001	Sterimol/L: 13.528

Surface and Volume Properties
Accessible surface: 567.059	Positive charged surface: 388.991	Negative charged surface: 178.068	Volume: 335.625
Hydrophobic surface: 483.457	Hydrophilic surface: 83.602

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 5

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:

MMs03219077
PUBCHEM-ZINC05166668