MMsINC Database Search


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MMsINC code: MMs03507335

Type: Neutral
Formula: C₁₁H₁₈O

SMILES:

O=C(C)C1CC(=CC(C)C1C)C

InChI:

InChI=1/C11H18O/c1-7-5-8(2)9(3)11(6-7)10(4)12/h5,8-9,11H,6H2,1-4H3/t8-,9+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2564 kcal/mol

Physical Properties
Molecular Weight: 166.264 g/mol	logS: -1.98029	SlogP: 2.8138	Reactive groups: 0

Topological Properties
Globularity: 0.389441	Sterimol/B1: 2.14021	Sterimol/B2: 2.42326	Sterimol/B3: 5.47354
Sterimol/B4: 6.37402	Sterimol/L: 10.3839

Surface and Volume Properties
Accessible surface: 378.523	Positive charged surface: 261.324	Negative charged surface: 117.199	Volume: 188.5
Hydrophobic surface: 305.941	Hydrophilic surface: 72.582

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.