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MMsINC code: MMs00539436

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

OC(=O)c1cc(NC(=O)CCCCC)ccc1

InChI:

InChI=1/C13H17NO3/c1-2-3-4-8-12(15)14-11-7-5-6-10(9-11)13(16)17/h5-7,9H,2-4,8H2,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6953 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -3.31116	SlogP: 2.9036	Reactive groups: 0

Topological Properties
Globularity: 0.020639	Sterimol/B1: 2.89395	Sterimol/B2: 2.92613	Sterimol/B3: 4.25351
Sterimol/B4: 4.9834	Sterimol/L: 15.8368

Surface and Volume Properties
Accessible surface: 493.655	Positive charged surface: 331.751	Negative charged surface: 161.904	Volume: 235.25
Hydrophobic surface: 330.402	Hydrophilic surface: 163.253

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00539437
CHEMBLOCK-ZINC03660735