MMsINC Database Search


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MMsINC code: MMs02332642

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

Oc1ccccc1\C=N\CCCCC(N)C(O)=O

InChI:

InChI=1/C13H18N2O3/c14-11(13(17)18)6-3-4-8-15-9-10-5-1-2-7-12(10)16/h1-2,5,7,9,11,16H,3-4,6,8,14H2,(H,17,18)/b15-9+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7035 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -1.41632	SlogP: 1.3933	Reactive groups: 0

Topological Properties
Globularity: 0.043567	Sterimol/B1: 2.64287	Sterimol/B2: 2.9492	Sterimol/B3: 4.51098
Sterimol/B4: 4.80189	Sterimol/L: 16.8059

Surface and Volume Properties
Accessible surface: 522.748	Positive charged surface: 364.912	Negative charged surface: 157.836	Volume: 247.75
Hydrophobic surface: 324.661	Hydrophilic surface: 198.087

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.