MMsINC Database Search


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MMsINC code: MMs00465625

Type: Neutral
Formula: C₁₅H₁₈O

SMILES:

OC(CCC)(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C15H18O/c1-3-10-15(2,16)14-9-8-12-6-4-5-7-13(12)11-14/h4-9,11,16H,3,10H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.181 kcal/mol

Physical Properties
Molecular Weight: 214.308 g/mol	logS: -4.40519	SlogP: 4.1589	Reactive groups: 0

Topological Properties
Globularity: 0.0701367	Sterimol/B1: 2.52721	Sterimol/B2: 3.37325	Sterimol/B3: 4.36414
Sterimol/B4: 4.74949	Sterimol/L: 14.7076

Surface and Volume Properties
Accessible surface: 447.588	Positive charged surface: 273.707	Negative charged surface: 162.94	Volume: 232.75
Hydrophobic surface: 374.431	Hydrophilic surface: 73.157

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

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.