MMsINC Database Search


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MMsINC code: MMs02393969

Type: Neutral
Formula: C₁₆H₃₂O

SMILES:

OC1CCC(CC1C(CCC)C)C(CCC)C

InChI:

InChI=1/C16H32O/c1-5-7-12(3)14-9-10-16(17)15(11-14)13(4)8-6-2/h12-17H,5-11H2,1-4H3/t12-,13-,14-,15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9124 kcal/mol

Physical Properties
Molecular Weight: 240.431 g/mol	logS: -5.69789	SlogP: 4.636	Reactive groups: 0

Topological Properties
Globularity: 0.160614	Sterimol/B1: 2.83637	Sterimol/B2: 4.4738	Sterimol/B3: 4.81445
Sterimol/B4: 6.3019	Sterimol/L: 12.7367

Surface and Volume Properties
Accessible surface: 501.447	Positive charged surface: 384.354	Negative charged surface: 117.093	Volume: 284.625
Hydrophobic surface: 383.504	Hydrophilic surface: 117.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.