MMsINC Database Search


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MMsINC code: MMs00009687

Type: Neutral
Formula: C₇H₁₆O

SMILES:

OC(C(C)C)CCC

InChI:

InChI=1/C7H16O/c1-4-5-7(8)6(2)3/h6-8H,4-5H2,1-3H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3312 kcal/mol

Physical Properties
Molecular Weight: 116.204 g/mol	logS: -1.16295	SlogP: 1.8034	Reactive groups: 0

Topological Properties
Globularity: 0.13867	Sterimol/B1: 2.88211	Sterimol/B2: 3.29247	Sterimol/B3: 3.51865
Sterimol/B4: 3.54486	Sterimol/L: 10.954

Surface and Volume Properties
Accessible surface: 328.351	Positive charged surface: 242.289	Negative charged surface: 86.0625	Volume: 143.875
Hydrophobic surface: 234.471	Hydrophilic surface: 93.88

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.