MMsINC Database Search


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MMsINC code: MMs00449010

Type: Neutral
Formula: C₁₃H₂₅NO₄

SMILES:

O(C(=O)C(N)CCC(OCC(C)C)=O)CC(C)C

InChI:

InChI=1/C13H25NO4/c1-9(2)7-17-12(15)6-5-11(14)13(16)18-8-10(3)4/h9-11H,5-8,14H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1644 kcal/mol

Physical Properties
Molecular Weight: 259.346 g/mol	logS: -1.64343	SlogP: 1.4923	Reactive groups: 1

Topological Properties
Globularity: 0.0414617	Sterimol/B1: 2.05161	Sterimol/B2: 3.93641	Sterimol/B3: 4.79041
Sterimol/B4: 6.00001	Sterimol/L: 18.0072

Surface and Volume Properties
Accessible surface: 566.534	Positive charged surface: 418.265	Negative charged surface: 148.269	Volume: 273.75
Hydrophobic surface: 366.281	Hydrophilic surface: 200.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.