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MMsINC code: MMs01728236

Type: Ionized
Formula: C₁₇H₂₂NO₄+

SMILES:

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

InChI:

InChI=1/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9488 kcal/mol

Physical Properties
Molecular Weight: 304.366 g/mol	logS: -2.70775	SlogP: 0.4506	Reactive groups: 0

Topological Properties
Globularity: 0.205886	Sterimol/B1: 3.08016	Sterimol/B2: 3.5155	Sterimol/B3: 4.94093
Sterimol/B4: 7.38013	Sterimol/L: 13.9891

Surface and Volume Properties
Accessible surface: 528.325	Positive charged surface: 381.879	Negative charged surface: 146.446	Volume: 299.5
Hydrophobic surface: 442.402	Hydrophilic surface: 85.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs01728235
IBS-ZINC00001212