MMsINC Database Search


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MMsINC code: MMs02517133

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O1C(C(C)C)C(N=C1c1ccccc1)C(OC)=O

InChI:

InChI=1/C14H17NO3/c1-9(2)12-11(14(16)17-3)15-13(18-12)10-7-5-4-6-8-10/h4-9,11-12H,1-3H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8835 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -3.14914	SlogP: 2.0296	Reactive groups: 0

Topological Properties
Globularity: 0.0782113	Sterimol/B1: 2.78746	Sterimol/B2: 3.74805	Sterimol/B3: 4.023
Sterimol/B4: 5.87077	Sterimol/L: 14.1369

Surface and Volume Properties
Accessible surface: 478.714	Positive charged surface: 321.058	Negative charged surface: 157.656	Volume: 246.125
Hydrophobic surface: 394.104	Hydrophilic surface: 84.61

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.