MMsINC Database Search


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MMsINC code: MMs02369469

Type: Neutral
Formula: C₁₀H₂₂O

SMILES:

OC(CCCCC)CCCC

InChI:

InChI=1/C10H22O/c1-3-5-7-9-10(11)8-6-4-2/h10-11H,3-9H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.96037 kcal/mol

Physical Properties
Molecular Weight: 158.285 g/mol	logS: -3.02206	SlogP: 3.1178	Reactive groups: 0

Topological Properties
Globularity: 0.0439219	Sterimol/B1: 2.6854	Sterimol/B2: 2.80483	Sterimol/B3: 3.09552
Sterimol/B4: 3.63349	Sterimol/L: 15.9595

Surface and Volume Properties
Accessible surface: 438.12	Positive charged surface: 349.336	Negative charged surface: 88.7849	Volume: 196.125
Hydrophobic surface: 355.907	Hydrophilic surface: 82.213

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

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.