MMsINC Database Search


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MMsINC code: MMs00591654

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O(C(=O)c1cc(NC(=O)C=C(C)C)ccc1)C

InChI:

InChI=1/C13H15NO3/c1-9(2)7-12(15)14-11-6-4-5-10(8-11)13(16)17-3/h4-8H,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5951 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -3.12573	SlogP: 2.3779	Reactive groups: 0

Topological Properties
Globularity: 0.0397017	Sterimol/B1: 2.17003	Sterimol/B2: 2.91127	Sterimol/B3: 3.91735
Sterimol/B4: 6.57083	Sterimol/L: 15.3005

Surface and Volume Properties
Accessible surface: 482.663	Positive charged surface: 322.875	Negative charged surface: 159.789	Volume: 232.25
Hydrophobic surface: 402.796	Hydrophilic surface: 79.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.