MMsINC Database Search


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MMsINC code: MMs01746465

Type: Neutral
Formula: C₁₃H₁₃NO₅

SMILES:

O1C2N(CCC1=O)C(=O)c1c2ccc(OC)c1OC

InChI:

InChI=1/C13H13NO5/c1-17-8-4-3-7-10(11(8)18-2)12(16)14-6-5-9(15)19-13(7)14/h3-4,13H,5-6H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6882 kcal/mol

Physical Properties
Molecular Weight: 263.249 g/mol	logS: -1.96784	SlogP: 1.2006	Reactive groups: 0

Topological Properties
Globularity: 0.0479442	Sterimol/B1: 2.84219	Sterimol/B2: 3.1621	Sterimol/B3: 3.6254
Sterimol/B4: 6.4559	Sterimol/L: 13.9411

Surface and Volume Properties
Accessible surface: 466.593	Positive charged surface: 338.027	Negative charged surface: 128.566	Volume: 233.125
Hydrophobic surface: 355.086	Hydrophilic surface: 111.507

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.