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MMsINC code: MMs00120548

Type: Neutral
Formula: C₁₂H₁₃NO₅

SMILES:

O(C)c1c(OC)c2[nH]c(cc2cc1OC)C(O)=O

InChI:

InChI=1/C12H13NO5/c1-16-8-5-6-4-7(12(14)15)13-9(6)11(18-3)10(8)17-2/h4-5,13H,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4022 kcal/mol

Physical Properties
Molecular Weight: 251.238 g/mol	logS: -1.94824	SlogP: 1.8919	Reactive groups: 0

Topological Properties
Globularity: 0.0756195	Sterimol/B1: 1.969	Sterimol/B2: 2.72416	Sterimol/B3: 3.70659
Sterimol/B4: 8.51217	Sterimol/L: 12.9721

Surface and Volume Properties
Accessible surface: 467.109	Positive charged surface: 349.312	Negative charged surface: 112.232	Volume: 226.25
Hydrophobic surface: 324.359	Hydrophilic surface: 142.75

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

MMs00120549
ASINEX-ZINC00337710