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MMsINC code: MMs00829269

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

OC(=O)c1ccccc1C(=O)N1CCCCC1

InChI:

InChI=1/C13H15NO3/c15-12(14-8-4-1-5-9-14)10-6-2-3-7-11(10)13(16)17/h2-3,6-7H,1,4-5,8-9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.296 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.14857	SlogP: 2.0109	Reactive groups: 0

Topological Properties
Globularity: 0.153455	Sterimol/B1: 2.53513	Sterimol/B2: 3.38095	Sterimol/B3: 3.80829
Sterimol/B4: 7.18987	Sterimol/L: 11.7881

Surface and Volume Properties
Accessible surface: 432.508	Positive charged surface: 292.481	Negative charged surface: 140.027	Volume: 223.625
Hydrophobic surface: 329.559	Hydrophilic surface: 102.949

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00829270
CHEMDIV-ZINC00028115