MMsINC Database Search


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MMsINC code: MMs01169304

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O(CCN/C(/OC)=N\C(=O)c1ccccc1C)C

InChI:

InChI=1/C13H18N2O3/c1-10-6-4-5-7-11(10)12(16)15-13(18-3)14-8-9-17-2/h4-7H,8-9H2,1-3H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9568 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.70647	SlogP: 1.37362	Reactive groups: 0

Topological Properties
Globularity: 0.181894	Sterimol/B1: 2.20229	Sterimol/B2: 3.45442	Sterimol/B3: 6.13351
Sterimol/B4: 8.0323	Sterimol/L: 12.7152

Surface and Volume Properties
Accessible surface: 518.715	Positive charged surface: 395.847	Negative charged surface: 122.867	Volume: 251.75
Hydrophobic surface: 468.053	Hydrophilic surface: 50.662

Pharmacophoric Properties
Hydrogen bond donors: 1	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.