MMsINC Database Search


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MMsINC code: MMs03176971

Type: Neutral
Formula: C₁₃H₂₂O

SMILES:

OC1CCC2(C(CC=CC2)C1(C)C)C

InChI:

InChI=1/C13H22O/c1-12(2)10-6-4-5-8-13(10,3)9-7-11(12)14/h4-5,10-11,14H,6-9H2,1-3H3/t10-,11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6217 kcal/mol

Physical Properties
Molecular Weight: 194.318 g/mol	logS: -2.57242	SlogP: 3.1398	Reactive groups: 0

Topological Properties
Globularity: 0.480711	Sterimol/B1: 2.51088	Sterimol/B2: 3.38482	Sterimol/B3: 5.28978
Sterimol/B4: 5.49723	Sterimol/L: 10.0491

Surface and Volume Properties
Accessible surface: 381.162	Positive charged surface: 281.391	Negative charged surface: 99.7715	Volume: 214.25
Hydrophobic surface: 276.821	Hydrophilic surface: 104.341

Pharmacophoric Properties
Hydrogen bond donors: 1	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.