MMsINC Database Search


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MMsINC code: MMs00021199

Type: Neutral
Formula: C₁₁H₁₈O

SMILES:

OCCC=1C2CC(CC=1)C2(C)C

InChI:

InChI=1/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7595 kcal/mol

Physical Properties
Molecular Weight: 166.264 g/mol	logS: -2.79897	SlogP: 2.3612	Reactive groups: 0

Topological Properties
Globularity: 0.263594	Sterimol/B1: 2.25771	Sterimol/B2: 3.68682	Sterimol/B3: 3.94068
Sterimol/B4: 5.42459	Sterimol/L: 11.5318

Surface and Volume Properties
Accessible surface: 379.366	Positive charged surface: 232.371	Negative charged surface: 77.3156	Volume: 185.375
Hydrophobic surface: 284.861	Hydrophilic surface: 94.505

Pharmacophoric Properties
Hydrogen bond donors: 1	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.