MMsINC Database Search


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MMsINC code: MMs03022289

Type: Neutral
Formula: C₁₃H₂₇NO₃

SMILES:

O(CC(CCCC)(CC)CO)C(=O)NCCC

InChI:

InChI=1/C13H27NO3/c1-4-7-8-13(6-3,10-15)11-17-12(16)14-9-5-2/h15H,4-11H2,1-3H3,(H,14,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9839 kcal/mol

Physical Properties
Molecular Weight: 245.363 g/mol	logS: -2.83256	SlogP: 2.7015	Reactive groups: 0

Topological Properties
Globularity: 0.0548145	Sterimol/B1: 3.14257	Sterimol/B2: 3.56434	Sterimol/B3: 4.54642
Sterimol/B4: 4.8482	Sterimol/L: 18.1896

Surface and Volume Properties
Accessible surface: 535.347	Positive charged surface: 413.9	Negative charged surface: 121.448	Volume: 268.875
Hydrophobic surface: 374.815	Hydrophilic surface: 160.532

Pharmacophoric Properties
Hydrogen bond donors: 2	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.