MMsINC Database Search


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MMsINC code: MMs02266135

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

Oc1cc(ccc1C(CCC=C(C)C)C)C

InChI:

InChI=1/C15H22O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,8-10,13,16H,5,7H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0981 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -4.54162	SlogP: 4.55052	Reactive groups: 0

Topological Properties
Globularity: 0.0876073	Sterimol/B1: 2.69736	Sterimol/B2: 3.47191	Sterimol/B3: 3.56641
Sterimol/B4: 5.44375	Sterimol/L: 15.4602

Surface and Volume Properties
Accessible surface: 497.635	Positive charged surface: 329.481	Negative charged surface: 168.153	Volume: 251.75
Hydrophobic surface: 424.106	Hydrophilic surface: 73.529

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.