MMsINC Database Search


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MMsINC code: MMs02903855

Type: Neutral
Formula: C₇H₁₆O

SMILES:

OCCCC(CC)C

InChI:

InChI=1/C7H16O/c1-3-7(2)5-4-6-8/h7-8H,3-6H2,1-2H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.891 kcal/mol

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

Topological Properties
Globularity: 0.0935126	Sterimol/B1: 2.6428	Sterimol/B2: 3.0353	Sterimol/B3: 3.16832
Sterimol/B4: 3.8667	Sterimol/L: 11.8622

Surface and Volume Properties
Accessible surface: 334.909	Positive charged surface: 259.975	Negative charged surface: 74.9346	Volume: 144.25
Hydrophobic surface: 239.693	Hydrophilic surface: 95.216

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.