MMsINC Database Search


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MMsINC code: MMs00010079

Type: Neutral
Formula: C₁₀H₂₂O

SMILES:

OC(CCCCCC)CCC

InChI:

InChI=1/C10H22O/c1-3-5-6-7-9-10(11)8-4-2/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)=2.9628 kcal/mol

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

Topological Properties
Globularity: 0.0428613	Sterimol/B1: 2.70415	Sterimol/B2: 3.1553	Sterimol/B3: 3.16387
Sterimol/B4: 3.18287	Sterimol/L: 15.9621

Surface and Volume Properties
Accessible surface: 433.365	Positive charged surface: 346.243	Negative charged surface: 87.1219	Volume: 195.875
Hydrophobic surface: 351.49	Hydrophilic surface: 81.875

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.