MMsINC Database Search


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MMsINC code: MMs03208506

Type: Neutral
Formula: C₁₁H₂₀O₂

SMILES:

O1CCC(CC1)C1(O)CCCCC1

InChI:

InChI=1/C11H20O2/c12-11(6-2-1-3-7-11)10-4-8-13-9-5-10/h10,12H,1-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2261 kcal/mol

Physical Properties
Molecular Weight: 184.279 g/mol	logS: -1.63049	SlogP: 2.1082	Reactive groups: 0

Topological Properties
Globularity: 0.190456	Sterimol/B1: 2.74282	Sterimol/B2: 3.26977	Sterimol/B3: 3.68604
Sterimol/B4: 3.90639	Sterimol/L: 11.0271

Surface and Volume Properties
Accessible surface: 374.794	Positive charged surface: 306.386	Negative charged surface: 68.4072	Volume: 195.75
Hydrophobic surface: 336.185	Hydrophilic surface: 38.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.