MMsINC Database Search


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MMsINC code: MMs00081932

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O(C(=O)CCC(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C13H15NO4/c1-9(15)10-3-5-11(6-4-10)14-12(16)7-8-13(17)18-2/h3-6H,7-8H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9462 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.07125	SlogP: 1.7809	Reactive groups: 1

Topological Properties
Globularity: 0.0154807	Sterimol/B1: 2.50143	Sterimol/B2: 3.13276	Sterimol/B3: 3.85697
Sterimol/B4: 3.91209	Sterimol/L: 18.2428

Surface and Volume Properties
Accessible surface: 502.042	Positive charged surface: 331.622	Negative charged surface: 170.42	Volume: 236.75
Hydrophobic surface: 370.876	Hydrophilic surface: 131.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.