MMsINC Database Search


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MMsINC code: MMs02260640

Type: Neutral
Formula: C₇H₁₆O

SMILES:

OC(C(CCC)C)C

InChI:

InChI=1/C7H16O/c1-4-5-6(2)7(3)8/h6-8H,4-5H2,1-3H3/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.275 kcal/mol

Physical Properties
Molecular Weight: 116.204 g/mol	logS: -1.4764	SlogP: 1.8034	Reactive groups: 0

Topological Properties
Globularity: 0.149936	Sterimol/B1: 3.04623	Sterimol/B2: 3.10191	Sterimol/B3: 3.17455
Sterimol/B4: 3.86317	Sterimol/L: 10.9066

Surface and Volume Properties
Accessible surface: 324.634	Positive charged surface: 237.35	Negative charged surface: 87.2842	Volume: 142.5
Hydrophobic surface: 225.477	Hydrophilic surface: 99.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.