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MMsINC code: MMs02282832

Type: Ionized
Formula: C₁₉H₂₆NO₃+

SMILES:

O(C(=O)C(O)(C#CCCC)c1ccccc1)C1CC[NH+](CC1)C

InChI:

InChI=1/C19H25NO3/c1-3-4-8-13-19(22,16-9-6-5-7-10-16)18(21)23-17-11-14-20(2)15-12-17/h5-7,9-10,17,22H,3-4,11-12,14-15H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8922 kcal/mol

Physical Properties
Molecular Weight: 316.421 g/mol	logS: -4.26944	SlogP: 1.20951	Reactive groups: 0

Topological Properties
Globularity: 0.102135	Sterimol/B1: 2.5414	Sterimol/B2: 3.49687	Sterimol/B3: 4.7419
Sterimol/B4: 9.63014	Sterimol/L: 17.1859

Surface and Volume Properties
Accessible surface: 630.463	Positive charged surface: 476.727	Negative charged surface: 153.736	Volume: 334.875
Hydrophobic surface: 488.759	Hydrophilic surface: 141.704

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

search links for this molecule:

Parent related molecule:

MMs02282831
NCID-ZINC01640767