MMsINC Database Search


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MMsINC code: MMs03033813

Type: Neutral
Formula: C₂₀H₃₂O₂

SMILES:

O(C\C=C(/CCCC(OCC)(C)C)\C)c1ccc(cc1)CC

InChI:

InChI=1/C20H32O2/c1-6-18-10-12-19(13-11-18)21-16-14-17(3)9-8-15-20(4,5)22-7-2/h10-14H,6-9,15-16H2,1-5H3/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.717 kcal/mol

Physical Properties
Molecular Weight: 304.474 g/mol	logS: -4.9838	SlogP: 5.55947	Reactive groups: 0

Topological Properties
Globularity: 0.108721	Sterimol/B1: 2.17514	Sterimol/B2: 3.86643	Sterimol/B3: 4.04537
Sterimol/B4: 9.35321	Sterimol/L: 16.4079

Surface and Volume Properties
Accessible surface: 642.641	Positive charged surface: 445.97	Negative charged surface: 196.67	Volume: 348.75
Hydrophobic surface: 539.264	Hydrophilic surface: 103.377

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.