MMsINC Database Search


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MMsINC code: MMs02403071

Type: Neutral
Formula: C₁₁H₁₈O₄

SMILES:

OC(=O)CCCCCCC(=O)CC(=O)C

InChI:

InChI=1/C11H18O4/c1-9(12)8-10(13)6-4-2-3-5-7-11(14)15/h2-8H2,1H3,(H,14,15)


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.914 kcal/mol

Physical Properties
Molecular Weight: 214.261 g/mol	logS: -1.33618	SlogP: 1.9598	Reactive groups: 1

Topological Properties
Globularity: 0.0203887	Sterimol/B1: 2.3752	Sterimol/B2: 2.37549	Sterimol/B3: 3.25619
Sterimol/B4: 3.36597	Sterimol/L: 17.887

Surface and Volume Properties
Accessible surface: 474.178	Positive charged surface: 331.861	Negative charged surface: 142.317	Volume: 217.5
Hydrophobic surface: 311.291	Hydrophilic surface: 162.887

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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