MMsINC Database Search


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MMsINC code: MMs00070539

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

O1c2c(ccc(NC(OCC)=O)c2)C(=CC1=O)C

InChI:

InChI=1/C13H13NO4/c1-3-17-13(16)14-9-4-5-10-8(2)6-12(15)18-11(10)7-9/h4-7H,3H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1075 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -3.70752	SlogP: 2.5773	Reactive groups: 0

Topological Properties
Globularity: 0.0166502	Sterimol/B1: 2.5689	Sterimol/B2: 2.91782	Sterimol/B3: 4.39448
Sterimol/B4: 5.25794	Sterimol/L: 15.6121

Surface and Volume Properties
Accessible surface: 469.349	Positive charged surface: 289.186	Negative charged surface: 180.162	Volume: 227.75
Hydrophobic surface: 318.629	Hydrophilic surface: 150.72

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.