MMsINC Database Search


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MMsINC code: MMs02858496

Type: Neutral
Formula: C₁₅H₃₂O

SMILES:

OC(CCCC(CCCC(C)C)C)(CC)C

InChI:

InChI=1/C15H32O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h13-14,16H,6-12H2,1-5H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9902 kcal/mol

Physical Properties
Molecular Weight: 228.42 g/mol	logS: -5.41015	SlogP: 4.7801	Reactive groups: 0

Topological Properties
Globularity: 0.0343868	Sterimol/B1: 3.16248	Sterimol/B2: 3.23835	Sterimol/B3: 3.32645
Sterimol/B4: 3.59195	Sterimol/L: 18.4535

Surface and Volume Properties
Accessible surface: 539.32	Positive charged surface: 408.093	Negative charged surface: 131.227	Volume: 282
Hydrophobic surface: 407.759	Hydrophilic surface: 131.561

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

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Ions/Tautomers related molecules: no related molecules available.