MMsINC Database Search


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MMsINC code: MMs03022300

Type: Neutral
Formula: C₁₃H₂₇NO₃

SMILES:

O(CC(CCC)(CO)C)C(=O)NCCCCC

InChI:

InChI=1/C13H27NO3/c1-4-6-7-9-14-12(16)17-11-13(3,10-15)8-5-2/h15H,4-11H2,1-3H3,(H,14,16)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.18468 kcal/mol

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

Topological Properties
Globularity: 0.0414905	Sterimol/B1: 3.14673	Sterimol/B2: 3.39361	Sterimol/B3: 3.7655
Sterimol/B4: 3.87122	Sterimol/L: 19.4448

Surface and Volume Properties
Accessible surface: 547.274	Positive charged surface: 431.052	Negative charged surface: 116.222	Volume: 269.5
Hydrophobic surface: 389.466	Hydrophilic surface: 157.808

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.