MMsINC Database Search


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MMsINC code: MMs03136990

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

O(C(=O)CC(C)C1CCCCC1)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C20H30O2/c1-14(2)18-11-10-15(3)12-19(18)22-20(21)13-16(4)17-8-6-5-7-9-17/h10-12,14,16-17H,5-9,13H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1459 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -7.1095	SlogP: 5.63032	Reactive groups: 0

Topological Properties
Globularity: 0.0653291	Sterimol/B1: 2.34977	Sterimol/B2: 4.51682	Sterimol/B3: 4.68363
Sterimol/B4: 5.7707	Sterimol/L: 16.5794

Surface and Volume Properties
Accessible surface: 589.664	Positive charged surface: 417.731	Negative charged surface: 171.933	Volume: 332.375
Hydrophobic surface: 516.876	Hydrophilic surface: 72.788

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.