MMsINC Database Search


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MMsINC code: MMs03419242

Type: Neutral
Formula: C₁₃H₂₄O₃

SMILES:

OC1CCCC1CCCCCC(OCC)=O

InChI:

InChI=1/C13H24O3/c1-2-16-13(15)10-5-3-4-7-11-8-6-9-12(11)14/h11-12,14H,2-10H2,1H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1688 kcal/mol

Physical Properties
Molecular Weight: 228.332 g/mol	logS: -2.26976	SlogP: 2.661	Reactive groups: 1

Topological Properties
Globularity: 0.0287209	Sterimol/B1: 2.64828	Sterimol/B2: 3.34205	Sterimol/B3: 3.63188
Sterimol/B4: 3.7228	Sterimol/L: 18.1308

Surface and Volume Properties
Accessible surface: 516.453	Positive charged surface: 414.316	Negative charged surface: 102.138	Volume: 246
Hydrophobic surface: 412.876	Hydrophilic surface: 103.577

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

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Ions/Tautomers related molecules: no related molecules available.