MMsINC Database Search


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MMsINC code: MMs00281497

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

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

InChI:

InChI=1/C13H15NO5/c1-3-18-12(16)9-7-5-6-8-10(9)14-11(15)13(17)19-4-2/h5-8H,3-4H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1208 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -3.03129	SlogP: 1.3649	Reactive groups: 0

Topological Properties
Globularity: 0.0231936	Sterimol/B1: 2.54926	Sterimol/B2: 2.77263	Sterimol/B3: 3.09314
Sterimol/B4: 8.65019	Sterimol/L: 15.9705

Surface and Volume Properties
Accessible surface: 520.291	Positive charged surface: 338.61	Negative charged surface: 181.681	Volume: 249.25
Hydrophobic surface: 360.882	Hydrophilic surface: 159.409

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.