MMsINC Database Search


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MMsINC code: MMs02182625

Type: Ionized
Formula: C₁₃H₂₁O₃-

SMILES:

O=C(CC)C1CCCCC1C(C(=O)[O-])(C)C

InChI:

InChI=1/C13H22O3/c1-4-11(14)9-7-5-6-8-10(9)13(2,3)12(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)/p-1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4419 kcal/mol

Physical Properties
Molecular Weight: 225.308 g/mol	logS: -2.40185	SlogP: 1.548	Reactive groups: 1

Topological Properties
Globularity: 0.222152	Sterimol/B1: 3.50575	Sterimol/B2: 3.67744	Sterimol/B3: 4.33828
Sterimol/B4: 6.00017	Sterimol/L: 11.5544

Surface and Volume Properties
Accessible surface: 429.489	Positive charged surface: 278.843	Negative charged surface: 150.645	Volume: 234.75
Hydrophobic surface: 298.512	Hydrophilic surface: 130.977

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02182624
MDPI-ZINC03850144