MMsINC Database Search


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MMsINC code: MMs00031869

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O1C2C(OCC2O)C(NC(=O)c2ccccc2)C1

InChI:

InChI=1/C13H15NO4/c15-10-7-18-11-9(6-17-12(10)11)14-13(16)8-4-2-1-3-5-8/h1-5,9-12,15H,6-7H2,(H,14,16)/t9-,10+,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2591 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -1.91143	SlogP: -0.0565	Reactive groups: 0

Topological Properties
Globularity: 0.0568836	Sterimol/B1: 3.40428	Sterimol/B2: 3.47866	Sterimol/B3: 3.63858
Sterimol/B4: 4.50911	Sterimol/L: 15.4313

Surface and Volume Properties
Accessible surface: 468.612	Positive charged surface: 315.596	Negative charged surface: 153.016	Volume: 229.875
Hydrophobic surface: 353.533	Hydrophilic surface: 115.079

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.