MMsINC Database Search


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MMsINC code: MMs02182623

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3825 kcal/mol

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

Topological Properties
Globularity: 0.291386	Sterimol/B1: 2.9322	Sterimol/B2: 4.23658	Sterimol/B3: 4.91088
Sterimol/B4: 6.00207	Sterimol/L: 10.8177

Surface and Volume Properties
Accessible surface: 423.116	Positive charged surface: 285.141	Negative charged surface: 137.975	Volume: 235.75
Hydrophobic surface: 303.527	Hydrophilic surface: 119.589

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:

MMs02182622
MDPI-ZINC03850143