MMsINC Database Search


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MMsINC code: MMs02251696

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

OC1(CCCCCC1)c1ccccc1

InChI:

InChI=1/C13H18O/c14-13(10-6-1-2-7-11-13)12-8-4-3-5-9-12/h3-5,8-9,14H,1-2,6-7,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2213 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.14226	SlogP: 3.5399	Reactive groups: 0

Topological Properties
Globularity: 0.133458	Sterimol/B1: 3.27978	Sterimol/B2: 3.36265	Sterimol/B3: 3.87295
Sterimol/B4: 3.95795	Sterimol/L: 12.2303

Surface and Volume Properties
Accessible surface: 394.617	Positive charged surface: 263.276	Negative charged surface: 131.341	Volume: 206.875
Hydrophobic surface: 375.828	Hydrophilic surface: 18.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.