MMsINC Database Search


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MMsINC code: MMs01084680

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

OC(C#CC(O)CCC)(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H20O2/c1-3-6-17(19)11-12-18(2,20)16-10-9-14-7-4-5-8-15(14)13-16/h4-5,7-10,13,17,19-20H,3,6H2,1-2H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7452 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -5.13089	SlogP: 3.52321	Reactive groups: 0

Topological Properties
Globularity: 0.0918391	Sterimol/B1: 3.57361	Sterimol/B2: 3.90946	Sterimol/B3: 4.05831
Sterimol/B4: 5.63153	Sterimol/L: 17.2018

Surface and Volume Properties
Accessible surface: 558.693	Positive charged surface: 335.352	Negative charged surface: 212.425	Volume: 286
Hydrophobic surface: 427.384	Hydrophilic surface: 131.309

Pharmacophoric Properties
Hydrogen bond donors: 2	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.