MMsINC Database Search


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MMsINC code: MMs00583512

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)C(C)C)CC

InChI:

InChI=1/C13H17NO3/c1-4-17-13(16)10-7-5-6-8-11(10)14-12(15)9(2)3/h5-9H,4H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.734 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.70681	SlogP: 2.4578	Reactive groups: 0

Topological Properties
Globularity: 0.0356041	Sterimol/B1: 2.68271	Sterimol/B2: 2.87899	Sterimol/B3: 3.15329
Sterimol/B4: 7.86512	Sterimol/L: 13.8005

Surface and Volume Properties
Accessible surface: 480.013	Positive charged surface: 323.465	Negative charged surface: 156.548	Volume: 236.75
Hydrophobic surface: 366.126	Hydrophilic surface: 113.887

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.