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MMsINC code: MMs03539971

Type: Ionized
Formula: C₂₀H₂₀NO₄+

SMILES:

Oc1c2c(cc(c1)C[NH+]1CCCCC1)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C20H19NO4/c22-15-6-4-5-13-17(15)20(25)18-14(19(13)24)9-12(10-16(18)23)11-21-7-2-1-3-8-21/h4-6,9-10,22-23H,1-3,7-8,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6161 kcal/mol

Physical Properties
Molecular Weight: 338.383 g/mol	logS: -3.76231	SlogP: 1.7084	Reactive groups: 0

Topological Properties
Globularity: 0.0681708	Sterimol/B1: 2.738	Sterimol/B2: 3.63181	Sterimol/B3: 3.82763
Sterimol/B4: 6.88634	Sterimol/L: 16.9682

Surface and Volume Properties
Accessible surface: 554.606	Positive charged surface: 375.822	Negative charged surface: 178.784	Volume: 317.375
Hydrophobic surface: 410.308	Hydrophilic surface: 144.298

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

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:

MMs03539970
PUBCHEM-ZINC06093800