MMsINC Database Search


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MMsINC code: MMs00600815

Type: Neutral
Formula: C₇H₁₄O₄

SMILES:

O1C(CO)C(OC1(C)C)CO

InChI:

InChI=1/C7H14O4/c1-7(2)10-5(3-8)6(4-9)11-7/h5-6,8-9H,3-4H2,1-2H3/t5-,6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9517 kcal/mol

Physical Properties
Molecular Weight: 162.185 g/mol	logS: -0.32996	SlogP: -0.5089	Reactive groups: 0

Topological Properties
Globularity: 0.261312	Sterimol/B1: 2.42812	Sterimol/B2: 4.50865	Sterimol/B3: 4.50952
Sterimol/B4: 4.80187	Sterimol/L: 8.80223

Surface and Volume Properties
Accessible surface: 356.045	Positive charged surface: 259.602	Negative charged surface: 96.4424	Volume: 153.75
Hydrophobic surface: 191.408	Hydrophilic surface: 164.637

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.