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MMsINC code: MMs02792832

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)=63.3111 kcal/mol

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

Topological Properties
Globularity: 0.144083	Sterimol/B1: 3.99348	Sterimol/B2: 4.0928	Sterimol/B3: 4.14411
Sterimol/B4: 4.96214	Sterimol/L: 15.6041

Surface and Volume Properties
Accessible surface: 541.512	Positive charged surface: 386.938	Negative charged surface: 154.574	Volume: 304.875
Hydrophobic surface: 403.271	Hydrophilic surface: 138.241

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:

MMs02792831
PUBCHEM-ZINC01280399