MMsINC Database Search


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MMsINC code: MMs03022461

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

Oc1ccccc1N1C(=O)C(NC1=O)CC(C)C

InChI:

InChI=1/C13H16N2O3/c1-8(2)7-9-12(17)15(13(18)14-9)10-5-3-4-6-11(10)16/h3-6,8-9,16H,7H2,1-2H3,(H,14,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3519 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -3.05582	SlogP: 1.8631	Reactive groups: 0

Topological Properties
Globularity: 0.0708489	Sterimol/B1: 2.81739	Sterimol/B2: 3.58197	Sterimol/B3: 4.35489
Sterimol/B4: 5.36006	Sterimol/L: 14.6307

Surface and Volume Properties
Accessible surface: 472.641	Positive charged surface: 282.209	Negative charged surface: 190.432	Volume: 236.125
Hydrophobic surface: 295.704	Hydrophilic surface: 176.937

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