MMsINC Database Search


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MMsINC code: MMs03207395

Type: Neutral
Formula: C₂₀H₃₂O

SMILES:

OC(C)(C)C=1C2CC\C(=C\CC\C(=C/CC2(CC=1)C)\C)\C

InChI:

InChI=1/C20H32O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h7,11-12,18,21H,6,8-10,13-14H2,1-5H3/b15-7-,16-11+/t18-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.227 kcal/mol

Physical Properties
Molecular Weight: 288.475 g/mol	logS: -4.6815	SlogP: 5.5666	Reactive groups: 0

Topological Properties
Globularity: 0.281145	Sterimol/B1: 2.34295	Sterimol/B2: 3.50045	Sterimol/B3: 5.56723
Sterimol/B4: 8.01029	Sterimol/L: 13.0393

Surface and Volume Properties
Accessible surface: 516.859	Positive charged surface: 360.728	Negative charged surface: 156.131	Volume: 325.75
Hydrophobic surface: 410.221	Hydrophilic surface: 106.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.