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MMsINC code: MMs00916990

Type: Ionized
Formula: C₁₇H₂₄NO₄+

SMILES:

O(C(=O)C(CO)c1ccccc1)C1CC2[NH+](C(CC2O)C1)C

InChI:

InChI=1/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/t12-,13-,14-,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7127 kcal/mol

Physical Properties
Molecular Weight: 306.382 g/mol	logS: -2.07405	SlogP: -0.5154	Reactive groups: 0

Topological Properties
Globularity: 0.135597	Sterimol/B1: 3.5503	Sterimol/B2: 3.62891	Sterimol/B3: 4.08117
Sterimol/B4: 4.67895	Sterimol/L: 15.3192

Surface and Volume Properties
Accessible surface: 530.187	Positive charged surface: 369.559	Negative charged surface: 160.627	Volume: 302.125
Hydrophobic surface: 412.873	Hydrophilic surface: 117.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00916989
CHEMDIV-ZINC03871565