MMsINC Database Search


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MMsINC code: MMs03371408

Type: Neutral
Formula: C₆H₁₂O₂

SMILES:

O1C(C)C(O)CC1C

InChI:

InChI=1/C6H12O2/c1-4-3-6(7)5(2)8-4/h4-7H,3H2,1-2H3/t4-,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3446 kcal/mol

Physical Properties
Molecular Weight: 116.16 g/mol	logS: -0.53567	SlogP: 0.5446	Reactive groups: 0

Topological Properties
Globularity: 0.171732	Sterimol/B1: 2.90186	Sterimol/B2: 3.01456	Sterimol/B3: 3.07768
Sterimol/B4: 4.801	Sterimol/L: 9.32009

Surface and Volume Properties
Accessible surface: 306.448	Positive charged surface: 229.099	Negative charged surface: 77.3492	Volume: 124
Hydrophobic surface: 199.843	Hydrophilic surface: 106.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.