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MMsINC code: MMs00317352

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

O1CCCC1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C12H13NO4/c14-11(10-6-3-7-17-10)13-9-5-2-1-4-8(9)12(15)16/h1-2,4-5,10H,3,6-7H2,(H,13,14)(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7316 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -2.25139	SlogP: 1.5023	Reactive groups: 0

Topological Properties
Globularity: 0.0541921	Sterimol/B1: 2.96819	Sterimol/B2: 3.52106	Sterimol/B3: 3.6896
Sterimol/B4: 6.27289	Sterimol/L: 13.0232

Surface and Volume Properties
Accessible surface: 435.061	Positive charged surface: 289.432	Negative charged surface: 145.63	Volume: 213.75
Hydrophobic surface: 308.288	Hydrophilic surface: 126.773

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00317353
ASINEX-ZINC04197178