MMsINC Database Search


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MMsINC code: MMs00095568

Type: Neutral
Formula: C₁₆H₂₂O₂

SMILES:

O(C)c1cc(C)c(CCC(O)(C#C)C)c(C)c1C

InChI:

InChI=1/C16H22O2/c1-7-16(5,17)9-8-14-11(2)10-15(18-6)13(4)12(14)3/h1,10,17H,8-9H2,2-6H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4208 kcal/mol

Physical Properties
Molecular Weight: 246.35 g/mol	logS: -3.82369	SlogP: 2.93724	Reactive groups: 0

Topological Properties
Globularity: 0.103647	Sterimol/B1: 2.27382	Sterimol/B2: 2.66256	Sterimol/B3: 5.11331
Sterimol/B4: 7.24001	Sterimol/L: 14.4433

Surface and Volume Properties
Accessible surface: 502.237	Positive charged surface: 316.897	Negative charged surface: 185.34	Volume: 270.25
Hydrophobic surface: 444.582	Hydrophilic surface: 57.655

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