MMsINC Database Search


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MMsINC code: MMs03401177

Type: Neutral
Formula: C₉H₂₀O

SMILES:

OCC(CCCC)CCC

InChI:

InChI=1/C9H20O/c1-3-5-7-9(8-10)6-4-2/h9-10H,3-8H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.1561 kcal/mol

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

Topological Properties
Globularity: 0.0802481	Sterimol/B1: 2.71779	Sterimol/B2: 3.14179	Sterimol/B3: 3.20107
Sterimol/B4: 5.90166	Sterimol/L: 12.4033

Surface and Volume Properties
Accessible surface: 393.972	Positive charged surface: 315.369	Negative charged surface: 78.6033	Volume: 178.625
Hydrophobic surface: 300.219	Hydrophilic surface: 93.753

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.