MMsINC Database Search


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MMsINC code: MMs02660278

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

O(C)c1ccc(cc1)C1(O)C(CCCC1C)C

InChI:

InChI=1/C15H22O2/c1-11-5-4-6-12(2)15(11,16)13-7-9-14(17-3)10-8-13/h7-12,16H,4-6H2,1-3H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1016 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -3.08096	SlogP: 3.6504	Reactive groups: 0

Topological Properties
Globularity: 0.189547	Sterimol/B1: 2.40483	Sterimol/B2: 3.17849	Sterimol/B3: 4.25662
Sterimol/B4: 6.10261	Sterimol/L: 13.9961

Surface and Volume Properties
Accessible surface: 447.807	Positive charged surface: 332.567	Negative charged surface: 115.24	Volume: 248.25
Hydrophobic surface: 377.786	Hydrophilic surface: 70.021

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.