MMsINC Database Search


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MMsINC code: MMs02851625

Type: Neutral
Formula: C₁₃H₁₃NO₅

SMILES:

O1C(CN(C(C)C)C1=O)c1cc2OC(Oc2cc1)=O

InChI:

InChI=1/C13H13NO5/c1-7(2)14-6-11(17-12(14)15)8-3-4-9-10(5-8)19-13(16)18-9/h3-5,7,11H,6H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.165 kcal/mol

Physical Properties
Molecular Weight: 263.249 g/mol	logS: -3.63839	SlogP: 2.575	Reactive groups: 0

Topological Properties
Globularity: 0.0742431	Sterimol/B1: 3.11414	Sterimol/B2: 3.13209	Sterimol/B3: 3.87286
Sterimol/B4: 4.71845	Sterimol/L: 15.4304

Surface and Volume Properties
Accessible surface: 459.099	Positive charged surface: 272.102	Negative charged surface: 186.997	Volume: 231.625
Hydrophobic surface: 270.937	Hydrophilic surface: 188.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.