MMsINC Database Search


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MMsINC code: MMs02183185

Type: Neutral
Formula: C₁₃H₂₄O

SMILES:

OC(CCCCCC)C1CCCC=C1

InChI:

InChI=1/C13H24O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h6,9,12-14H,2-5,7-8,10-11H2,1H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6885 kcal/mol

Physical Properties
Molecular Weight: 196.334 g/mol	logS: -3.30136	SlogP: 3.674	Reactive groups: 0

Topological Properties
Globularity: 0.0459541	Sterimol/B1: 3.19687	Sterimol/B2: 3.22992	Sterimol/B3: 3.70683
Sterimol/B4: 4.13031	Sterimol/L: 16.067

Surface and Volume Properties
Accessible surface: 467.419	Positive charged surface: 366.423	Negative charged surface: 100.996	Volume: 231.5
Hydrophobic surface: 391.032	Hydrophilic surface: 76.387

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.