MMsINC Database Search


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MMsINC code: MMs02855386

Type: Neutral
Formula: C₇H₁₆O

SMILES:

OCCC(CCC)C

InChI:

InChI=1/C7H16O/c1-3-4-7(2)5-6-8/h7-8H,3-6H2,1-2H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8636 kcal/mol

Physical Properties
Molecular Weight: 116.204 g/mol	logS: -1.97786	SlogP: 1.805	Reactive groups: 0

Topological Properties
Globularity: 0.0940466	Sterimol/B1: 2.82503	Sterimol/B2: 2.82676	Sterimol/B3: 3.03453
Sterimol/B4: 4.01945	Sterimol/L: 11.8809

Surface and Volume Properties
Accessible surface: 336.43	Positive charged surface: 260.461	Negative charged surface: 75.9687	Volume: 143.25
Hydrophobic surface: 240.272	Hydrophilic surface: 96.158

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.