MMsINC Database Search


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MMsINC code: MMs02312916

Type: Neutral
Formula: C₉H₂₀O

SMILES:

OCC(CCCC(C)C)C

InChI:

InChI=1/C9H20O/c1-8(2)5-4-6-9(3)7-10/h8-10H,4-7H2,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6644 kcal/mol

Physical Properties
Molecular Weight: 144.258 g/mol	logS: -2.69485	SlogP: 2.4411	Reactive groups: 0

Topological Properties
Globularity: 0.0665522	Sterimol/B1: 2.51205	Sterimol/B2: 2.72278	Sterimol/B3: 3.02332
Sterimol/B4: 4.30896	Sterimol/L: 13.1609

Surface and Volume Properties
Accessible surface: 384.831	Positive charged surface: 302.637	Negative charged surface: 82.1937	Volume: 176.875
Hydrophobic surface: 276.78	Hydrophilic surface: 108.051

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.