MMsINC Database Search


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MMsINC code: MMs02251175

Type: Neutral
Formula: C₁₁H₂₀O₂

SMILES:

O(C=O)C1CCCCC1CC(C)C

InChI:

InChI=1/C11H20O2/c1-9(2)7-10-5-3-4-6-11(10)13-8-12/h8-11H,3-7H2,1-2H3/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2009 kcal/mol

Physical Properties
Molecular Weight: 184.279 g/mol	logS: -3.11356	SlogP: 2.7643	Reactive groups: 0

Topological Properties
Globularity: 0.177462	Sterimol/B1: 2.56424	Sterimol/B2: 4.19783	Sterimol/B3: 4.80286
Sterimol/B4: 5.73446	Sterimol/L: 11.1701

Surface and Volume Properties
Accessible surface: 409.334	Positive charged surface: 294.859	Negative charged surface: 114.475	Volume: 203.875
Hydrophobic surface: 296.377	Hydrophilic surface: 112.957

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.