MMsINC Database Search


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MMsINC code: MMs03026307

Type: Neutral
Formula: C₇H₁₆O₂

SMILES:

OC(C(CC)CO)CC

InChI:

InChI=1/C7H16O2/c1-3-6(5-8)7(9)4-2/h6-9H,3-5H2,1-2H3/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1709 kcal/mol

Physical Properties
Molecular Weight: 132.203 g/mol	logS: -0.6332	SlogP: 0.7758	Reactive groups: 0

Topological Properties
Globularity: 0.152817	Sterimol/B1: 2.71664	Sterimol/B2: 3.05473	Sterimol/B3: 3.60586
Sterimol/B4: 4.78653	Sterimol/L: 10.8997

Surface and Volume Properties
Accessible surface: 333.084	Positive charged surface: 255.415	Negative charged surface: 77.6688	Volume: 146.75
Hydrophobic surface: 217.109	Hydrophilic surface: 115.975

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.