MMsINC Database Search


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MMsINC code: MMs00429465

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

o1c(nc(C(OCC)=O)c1C)-c1ccccc1

InChI:

InChI=1/C13H13NO3/c1-3-16-13(15)11-9(2)17-12(14-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8981 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -4.06032	SlogP: 2.82672	Reactive groups: 0

Topological Properties
Globularity: 0.0125828	Sterimol/B1: 2.37482	Sterimol/B2: 2.41295	Sterimol/B3: 2.51429
Sterimol/B4: 7.94171	Sterimol/L: 14.6442

Surface and Volume Properties
Accessible surface: 481.077	Positive charged surface: 297.61	Negative charged surface: 183.467	Volume: 225.25
Hydrophobic surface: 396.722	Hydrophilic surface: 84.355

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.