MMsINC Database Search


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MMsINC code: MMs02332069

Type: Neutral
Formula: C₁₁H₂₀O

SMILES:

O1C2C(CCC1(C)C)CCCC2

InChI:

InChI=1/C11H20O/c1-11(2)8-7-9-5-3-4-6-10(9)12-11/h9-10H,3-8H2,1-2H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1324 kcal/mol

Physical Properties
Molecular Weight: 168.28 g/mol	logS: -2.28568	SlogP: 3.1342	Reactive groups: 0

Topological Properties
Globularity: 0.309734	Sterimol/B1: 2.4163	Sterimol/B2: 3.09392	Sterimol/B3: 4.80759
Sterimol/B4: 5.0837	Sterimol/L: 9.84923

Surface and Volume Properties
Accessible surface: 370.218	Positive charged surface: 290.989	Negative charged surface: 79.229	Volume: 191.125
Hydrophobic surface: 332.098	Hydrophilic surface: 38.12

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.