MMsINC Database Search


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MMsINC code: MMs01457048

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

O(CC(OCC(=O)N)=O)c1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C14H17NO5/c1-3-4-10-5-6-11(12(7-10)18-2)19-9-14(17)20-8-13(15)16/h3-7H,8-9H2,1-2H3,(H2,15,16)/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2871 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -3.59946	SlogP: 1.1356	Reactive groups: 1

Topological Properties
Globularity: 0.00824318	Sterimol/B1: 2.37541	Sterimol/B2: 2.3766	Sterimol/B3: 2.56744
Sterimol/B4: 8.35249	Sterimol/L: 18.2953

Surface and Volume Properties
Accessible surface: 556.074	Positive charged surface: 378.105	Negative charged surface: 177.969	Volume: 264.375
Hydrophobic surface: 370.59	Hydrophilic surface: 185.484

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.