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MMsINC code: MMs01792326

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

OC(=O)CCC(NC(=O)c1ccccc1)CC

InChI:

InChI=1/C13H17NO3/c1-2-11(8-9-12(15)16)14-13(17)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9832 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.13952	SlogP: 2.0598	Reactive groups: 0

Topological Properties
Globularity: 0.0983396	Sterimol/B1: 2.41092	Sterimol/B2: 3.03557	Sterimol/B3: 3.39396
Sterimol/B4: 8.26694	Sterimol/L: 13.269

Surface and Volume Properties
Accessible surface: 469.571	Positive charged surface: 290.871	Negative charged surface: 178.701	Volume: 234.25
Hydrophobic surface: 329.4	Hydrophilic surface: 140.171

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

MMs01792327
IBS-ZINC02129494