MMsINC Database Search


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MMsINC code: MMs03495695

Type: Neutral
Formula: C₁₄H₂₆O

SMILES:

OC(CCCC1C2CC(CC2)C1(C)C)C

InChI:

InChI=1/C14H26O/c1-10(15)5-4-6-13-11-7-8-12(9-11)14(13,2)3/h10-13,15H,4-9H2,1-3H3/t10-,11+,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9501 kcal/mol

Physical Properties
Molecular Weight: 210.361 g/mol	logS: -5.19231	SlogP: 3.6098	Reactive groups: 0

Topological Properties
Globularity: 0.130164	Sterimol/B1: 3.33568	Sterimol/B2: 3.96905	Sterimol/B3: 4.13148
Sterimol/B4: 4.66908	Sterimol/L: 13.5215

Surface and Volume Properties
Accessible surface: 455.147	Positive charged surface: 347.731	Negative charged surface: 107.415	Volume: 242.75
Hydrophobic surface: 359.269	Hydrophilic surface: 95.878

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.