MMsINC Database Search


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MMsINC code: MMs00465627

Type: Neutral
Formula: C₁₅H₁₈O

SMILES:

OC(CCC)(C)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1421 kcal/mol

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

Topological Properties
Globularity: 0.149775	Sterimol/B1: 2.4745	Sterimol/B2: 4.00899	Sterimol/B3: 5.24252
Sterimol/B4: 5.76666	Sterimol/L: 12.4052

Surface and Volume Properties
Accessible surface: 433.656	Positive charged surface: 264.66	Negative charged surface: 160.495	Volume: 232.125
Hydrophobic surface: 365.709	Hydrophilic surface: 67.947

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.