MMsINC Database Search


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MMsINC code: MMs01299272

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

Oc1cc(ccc1O)\C=N\NC(=O)CCCCC

InChI:

InChI=1/C13H18N2O3/c1-2-3-4-5-13(18)15-14-9-10-6-7-11(16)12(17)8-10/h6-9,16-17H,2-5H2,1H3,(H,15,18)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6718 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.80114	SlogP: 2.1282	Reactive groups: 0

Topological Properties
Globularity: 0.0100395	Sterimol/B1: 2.37797	Sterimol/B2: 2.44561	Sterimol/B3: 3.81103
Sterimol/B4: 4.08719	Sterimol/L: 18.8199

Surface and Volume Properties
Accessible surface: 526.135	Positive charged surface: 365.511	Negative charged surface: 160.624	Volume: 248.25
Hydrophobic surface: 325.596	Hydrophilic surface: 200.539

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.