MMsINC Database Search


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MMsINC code: MMs03514849

Type: Neutral
Formula: C₁₃H₂₂O

SMILES:

OC1C=CCC2C1(CCCC2(C)C)C

InChI:

InChI=1/C13H22O/c1-12(2)8-5-9-13(3)10(12)6-4-7-11(13)14/h4,7,10-11,14H,5-6,8-9H2,1-3H3/t10-,11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4609 kcal/mol

Physical Properties
Molecular Weight: 194.318 g/mol	logS: -3.51917	SlogP: 3.1398	Reactive groups: 0

Topological Properties
Globularity: 0.357686	Sterimol/B1: 3.22436	Sterimol/B2: 3.23626	Sterimol/B3: 4.6015
Sterimol/B4: 5.41821	Sterimol/L: 10.4354

Surface and Volume Properties
Accessible surface: 382.919	Positive charged surface: 281.054	Negative charged surface: 101.865	Volume: 213.125
Hydrophobic surface: 273.091	Hydrophilic surface: 109.828

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.