MMsINC Database Search


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MMsINC code: MMs02282859

Type: Neutral
Formula: C₁₁H₂₀O

SMILES:

O(C)C1CC2CCC1(C)C2(C)C

InChI:

InChI=1/C11H20O/c1-10(2)8-5-6-11(10,3)9(7-8)12-4/h8-9H,5-7H2,1-4H3/t8-,9+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4079 kcal/mol

Physical Properties
Molecular Weight: 168.28 g/mol	logS: -2.53626	SlogP: 2.8476	Reactive groups: 0

Topological Properties
Globularity: 0.434889	Sterimol/B1: 2.22565	Sterimol/B2: 3.21988	Sterimol/B3: 5.05793
Sterimol/B4: 5.57175	Sterimol/L: 10.6475

Surface and Volume Properties
Accessible surface: 372.684	Positive charged surface: 295.315	Negative charged surface: 77.369	Volume: 191.75
Hydrophobic surface: 321.932	Hydrophilic surface: 50.752

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.