MMsINC Database Search


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MMsINC code: MMs02671881

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O1C(C(N(C(=O)CC)C1=O)C)c1ccccc1

InChI:

InChI=1/C13H15NO3/c1-3-11(15)14-9(2)12(17-13(14)16)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3/t9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0038 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.57433	SlogP: 2.6005	Reactive groups: 0

Topological Properties
Globularity: 0.0868706	Sterimol/B1: 2.46069	Sterimol/B2: 3.76217	Sterimol/B3: 4.53837
Sterimol/B4: 5.20518	Sterimol/L: 13.8384

Surface and Volume Properties
Accessible surface: 444.704	Positive charged surface: 265.947	Negative charged surface: 178.756	Volume: 225.75
Hydrophobic surface: 331.199	Hydrophilic surface: 113.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.