MMsINC Database Search


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MMsINC code: MMs02327705

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

OC1CCCCC1c1ccccc1C

InChI:

InChI=1/C13H18O/c1-10-6-2-3-7-11(10)12-8-4-5-9-13(12)14/h2-3,6-7,12-14H,4-5,8-9H2,1H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8036 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -2.83522	SlogP: 3.01352	Reactive groups: 0

Topological Properties
Globularity: 0.190402	Sterimol/B1: 1.98894	Sterimol/B2: 3.37371	Sterimol/B3: 3.87944
Sterimol/B4: 6.70473	Sterimol/L: 11.9606

Surface and Volume Properties
Accessible surface: 401.255	Positive charged surface: 282.259	Negative charged surface: 118.996	Volume: 208.875
Hydrophobic surface: 371.272	Hydrophilic surface: 29.983

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.