MMsINC Database Search


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MMsINC code: MMs03398565

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

Oc1c(cc(cc1C)C)C1(CCCC1)CC

InChI:

InChI=1/C15H22O/c1-4-15(7-5-6-8-15)13-10-11(2)9-12(3)14(13)16/h9-10,16H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2314 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -4.80707	SlogP: 4.23084	Reactive groups: 0

Topological Properties
Globularity: 0.289574	Sterimol/B1: 2.46253	Sterimol/B2: 4.62007	Sterimol/B3: 4.83546
Sterimol/B4: 6.43331	Sterimol/L: 11.092

Surface and Volume Properties
Accessible surface: 451.401	Positive charged surface: 312.534	Negative charged surface: 138.866	Volume: 243.875
Hydrophobic surface: 407.85	Hydrophilic surface: 43.551

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.