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MMsINC code: MMs03215378

Type: Neutral
Formula: C₁₅H₁₅NO₅

SMILES:

Oc1ccccc1C(OCc1c[nH+]c(C)c([O-])c1CO)=O

InChI:

InChI=1/C15H15NO5/c1-9-14(19)12(7-17)10(6-16-9)8-21-15(20)11-4-2-3-5-13(11)18/h2-6,17-19H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7788 kcal/mol

Physical Properties
Molecular Weight: 289.287 g/mol	logS: -1.87294	SlogP: 2.04062	Reactive groups: 0

Topological Properties
Globularity: 0.0143368	Sterimol/B1: 2.37705	Sterimol/B2: 2.6299	Sterimol/B3: 2.78713
Sterimol/B4: 7.43994	Sterimol/L: 15.4889

Surface and Volume Properties
Accessible surface: 515.75	Positive charged surface: 325.053	Negative charged surface: 190.698	Volume: 263.5
Hydrophobic surface: 306.464	Hydrophilic surface: 209.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 1	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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Ions/Tautomers related molecules: no related molecules available.