MMsINC Database Search


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MMsINC code: MMs01328565

Type: Neutral
Formula: C₁₆H₂₃NO₅

SMILES:

O(CCC(OCC(=O)NCC(C)C)=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H23NO5/c1-12(2)10-17-15(18)11-22-16(19)8-9-21-14-6-4-13(20-3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8951 kcal/mol

Physical Properties
Molecular Weight: 309.362 g/mol	logS: -2.67905	SlogP: 1.7795	Reactive groups: 1

Topological Properties
Globularity: 0.0111998	Sterimol/B1: 2.39775	Sterimol/B2: 2.44108	Sterimol/B3: 3.61892
Sterimol/B4: 5.91979	Sterimol/L: 22.1155

Surface and Volume Properties
Accessible surface: 621.947	Positive charged surface: 445.319	Negative charged surface: 176.627	Volume: 304.875
Hydrophobic surface: 478.091	Hydrophilic surface: 143.856

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.