MMsINC Database Search


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MMsINC code: MMs03399404

Type: Neutral
Formula: C₉H₂₀O

SMILES:

OCC(CCCCCC)C

InChI:

InChI=1/C9H20O/c1-3-4-5-6-7-9(2)8-10/h9-10H,3-8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.89062 kcal/mol

Physical Properties
Molecular Weight: 144.258 g/mol	logS: -2.69485	SlogP: 2.5852	Reactive groups: 0

Topological Properties
Globularity: 0.0531855	Sterimol/B1: 2.74914	Sterimol/B2: 3.05935	Sterimol/B3: 3.27852
Sterimol/B4: 3.49653	Sterimol/L: 14.394

Surface and Volume Properties
Accessible surface: 398.82	Positive charged surface: 322.248	Negative charged surface: 76.5728	Volume: 178.375
Hydrophobic surface: 307.746	Hydrophilic surface: 91.074

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.