MMsINC Database Search


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MMsINC code: MMs03026772

Type: Neutral
Formula: C₁₃H₁₉NO₅

SMILES:

O(CCCOC)c1ccc(OCOC)cc1C(=O)N

InChI:

InChI=1/C13H19NO5/c1-16-6-3-7-18-12-5-4-10(19-9-17-2)8-11(12)13(14)15/h4-5,8H,3,6-7,9H2,1-2H3,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8628 kcal/mol

Physical Properties
Molecular Weight: 269.297 g/mol	logS: -1.93031	SlogP: 1.1835	Reactive groups: 0

Topological Properties
Globularity: 0.0374367	Sterimol/B1: 2.86836	Sterimol/B2: 3.3233	Sterimol/B3: 3.42019
Sterimol/B4: 7.59437	Sterimol/L: 17.1684

Surface and Volume Properties
Accessible surface: 543.645	Positive charged surface: 436.847	Negative charged surface: 106.798	Volume: 259.625
Hydrophobic surface: 402.969	Hydrophilic surface: 140.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.