MMsINC Database Search


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MMsINC code: MMs00729062

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OCCNC(=O)C(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C13H18N2O3/c1-9(2)10-3-5-11(6-4-10)15-13(18)12(17)14-7-8-16/h3-6,9,16H,7-8H2,1-2H3,(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4791 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -3.06136	SlogP: 0.857	Reactive groups: 0

Topological Properties
Globularity: 0.0399415	Sterimol/B1: 2.27051	Sterimol/B2: 2.4918	Sterimol/B3: 4.27241
Sterimol/B4: 5.74601	Sterimol/L: 16.7006

Surface and Volume Properties
Accessible surface: 511.473	Positive charged surface: 351.557	Negative charged surface: 159.916	Volume: 244.875
Hydrophobic surface: 324.408	Hydrophilic surface: 187.065

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: no related molecules available.