MMsINC Database Search


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MMsINC code: MMs02431742

Type: Neutral
Formula: C₁₆H₃₂O

SMILES:

OC1CCC(CC1CC(CCCC(C)C)C)C

InChI:

InChI=1/C16H32O/c1-12(2)6-5-7-13(3)10-15-11-14(4)8-9-16(15)17/h12-17H,5-11H2,1-4H3/t13-,14-,15+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9721 kcal/mol

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

Topological Properties
Globularity: 0.0740278	Sterimol/B1: 2.24729	Sterimol/B2: 3.64967	Sterimol/B3: 3.67799
Sterimol/B4: 5.88654	Sterimol/L: 16.1001

Surface and Volume Properties
Accessible surface: 525.333	Positive charged surface: 407.21	Negative charged surface: 118.123	Volume: 286.875
Hydrophobic surface: 414.591	Hydrophilic surface: 110.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.