MMsINC Database Search


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MMsINC code: MMs00909976

Type: Neutral
Formula: C₂₀H₃₂O

SMILES:

O(CCCC)c1ccc(cc1)C1CCC(CCC1)CCC

InChI:

InChI=1/C20H32O/c1-3-5-16-21-20-14-12-19(13-15-20)18-9-6-8-17(7-4-2)10-11-18/h12-15,17-18H,3-11,16H2,1-2H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8946 kcal/mol

Physical Properties
Molecular Weight: 288.475 g/mol	logS: -7.48832	SlogP: 6.3295	Reactive groups: 0

Topological Properties
Globularity: 0.0393463	Sterimol/B1: 2.95539	Sterimol/B2: 3.47332	Sterimol/B3: 4.42425
Sterimol/B4: 4.4662	Sterimol/L: 21.3322

Surface and Volume Properties
Accessible surface: 614.661	Positive charged surface: 458.861	Negative charged surface: 155.8	Volume: 330.125
Hydrophobic surface: 561.197	Hydrophilic surface: 53.464

Pharmacophoric Properties
Hydrogen bond donors: 0	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.