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MMsINC code: MMs03144290

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

OC(=O)C(Cc1ccc(N)cc1)CCC(O)=O

InChI:

InChI=1/C12H15NO4/c13-10-4-1-8(2-5-10)7-9(12(16)17)3-6-11(14)15/h1-2,4-5,9H,3,6-7,13H2,(H,14,15)(H,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4838 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -0.97264	SlogP: 1.37687	Reactive groups: 0

Topological Properties
Globularity: 0.0736654	Sterimol/B1: 2.63312	Sterimol/B2: 3.54391	Sterimol/B3: 3.88825
Sterimol/B4: 4.5908	Sterimol/L: 15.2769

Surface and Volume Properties
Accessible surface: 450.209	Positive charged surface: 294.63	Negative charged surface: 155.579	Volume: 221.25
Hydrophobic surface: 225.406	Hydrophilic surface: 224.803

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03144291
PUBCHEM-ZINC04638525