MMsINC Database Search


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MMsINC code: MMs02486653

Type: Neutral
Formula: C₇H₁₄O₃

SMILES:

O1C(C)C(O)CC1(OC)C

InChI:

InChI=1/C7H14O3/c1-5-6(8)4-7(2,9-3)10-5/h5-6,8H,4H2,1-3H3/t5-,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3941 kcal/mol

Physical Properties
Molecular Weight: 146.186 g/mol	logS: -0.73427	SlogP: 0.5187	Reactive groups: 0

Topological Properties
Globularity: 0.266863	Sterimol/B1: 2.37735	Sterimol/B2: 2.72937	Sterimol/B3: 4.07202
Sterimol/B4: 5.01867	Sterimol/L: 9.61207

Surface and Volume Properties
Accessible surface: 337.784	Positive charged surface: 260.469	Negative charged surface: 77.3152	Volume: 148.125
Hydrophobic surface: 244.448	Hydrophilic surface: 93.336

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.