MMsINC Database Search


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MMsINC code: MMs00364743

Type: Neutral
Formula: C₁₈H₃₂O₂

SMILES:

O1CC2(CO)C(C(C(=CC2C)C)C1CCCCCC)C

InChI:

InChI=1/C18H32O2/c1-5-6-7-8-9-16-17-13(2)10-14(3)18(11-19,12-20-16)15(17)4/h10,14-17,19H,5-9,11-12H2,1-4H3/t14-,15+,16-,17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.779 kcal/mol

Physical Properties
Molecular Weight: 280.452 g/mol	logS: -4.0759	SlogP: 4.1826	Reactive groups: 0

Topological Properties
Globularity: 0.0759337	Sterimol/B1: 3.27576	Sterimol/B2: 3.80002	Sterimol/B3: 4.36001
Sterimol/B4: 5.93028	Sterimol/L: 16.4689

Surface and Volume Properties
Accessible surface: 555.86	Positive charged surface: 444.199	Negative charged surface: 111.662	Volume: 306.875
Hydrophobic surface: 448.144	Hydrophilic surface: 107.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.