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MMsINC code: MMs03260153

Type: Ionized
Formula: C₁₉H₂₄NO₃+

SMILES:

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

InChI:

InChI=1/C19H23NO3/c1-2-10-20-15-8-9-16(20)12-17(11-15)23-19(22)18(13-21)14-6-4-3-5-7-14/h1,3-7,15-18,21H,8-13H2/p+1/t15-,16+,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8969 kcal/mol

Physical Properties
Molecular Weight: 314.405 g/mol	logS: -3.39701	SlogP: 0.517208	Reactive groups: 0

Topological Properties
Globularity: 0.102976	Sterimol/B1: 2.47366	Sterimol/B2: 2.95244	Sterimol/B3: 5.14786
Sterimol/B4: 6.56385	Sterimol/L: 16.9564

Surface and Volume Properties
Accessible surface: 591.49	Positive charged surface: 375.776	Negative charged surface: 215.713	Volume: 325.875
Hydrophobic surface: 497.28	Hydrophilic surface: 94.21

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

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Parent related molecule:

MMs03260152
PUBCHEM-ZINC05409663