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MMsINC code: MMs03080996

Type: Ionized
Formula: C₁₈H₂₄NO₄+

SMILES:

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

InChI:

InChI=1/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/p+1/t13-,14+,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4498 kcal/mol

Physical Properties
Molecular Weight: 318.393 g/mol	logS: -3.03496	SlogP: 0.8407	Reactive groups: 0

Topological Properties
Globularity: 0.20673	Sterimol/B1: 2.10932	Sterimol/B2: 3.80501	Sterimol/B3: 4.66304
Sterimol/B4: 8.68311	Sterimol/L: 13.8491

Surface and Volume Properties
Accessible surface: 548.476	Positive charged surface: 385.165	Negative charged surface: 163.311	Volume: 315.875
Hydrophobic surface: 445.897	Hydrophilic surface: 102.579

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:

MMs03080995
PUBCHEM-ZINC03872127