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MMsINC code: MMs02546379

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

O=C1CCN(CC1)C(=O)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H13NO4/c15-11-5-7-14(8-6-11)12(16)9-1-3-10(4-2-9)13(17)18/h1-4H,5-8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.127 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -1.63845	SlogP: 1.1899	Reactive groups: 0

Topological Properties
Globularity: 0.0946818	Sterimol/B1: 2.52837	Sterimol/B2: 2.85972	Sterimol/B3: 3.72091
Sterimol/B4: 5.63506	Sterimol/L: 13.9238

Surface and Volume Properties
Accessible surface: 442.541	Positive charged surface: 265.862	Negative charged surface: 176.679	Volume: 224.875
Hydrophobic surface: 270.902	Hydrophilic surface: 171.639

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02546380
OAKWOOD-ZINC02569649