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MMsINC code: MMs02635530

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O1CCCC1CNC(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C13H15NO4/c15-12(14-8-9-4-3-7-18-9)10-5-1-2-6-11(10)13(16)17/h1-2,5-6,9H,3-4,7-8H2,(H,14,15)(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3285 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.19543	SlogP: 1.2936	Reactive groups: 0

Topological Properties
Globularity: 0.0378278	Sterimol/B1: 2.5609	Sterimol/B2: 3.07959	Sterimol/B3: 3.13257
Sterimol/B4: 7.20371	Sterimol/L: 14.1555

Surface and Volume Properties
Accessible surface: 474.76	Positive charged surface: 325.517	Negative charged surface: 149.243	Volume: 232.375
Hydrophobic surface: 348.04	Hydrophilic surface: 126.72

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

MMs02635531
PUBCHEM-ZINC00143470