MMsINC Database Search


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MMsINC code: MMs03764586

Type: Neutral
Formula: C₇H₁₄O₄

SMILES:

O1C(C)C(O)C(O)(CC1O)C

InChI:

InChI=1/C7H14O4/c1-4-6(9)7(2,10)3-5(8)11-4/h4-6,8-10H,3H2,1-2H3/t4-,5-,6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3175 kcal/mol

Physical Properties
Molecular Weight: 162.185 g/mol	logS: -0.01132	SlogP: -0.7745	Reactive groups: 0

Topological Properties
Globularity: 0.223876	Sterimol/B1: 2.84413	Sterimol/B2: 3.52767	Sterimol/B3: 3.62908
Sterimol/B4: 5.4823	Sterimol/L: 9.57583

Surface and Volume Properties
Accessible surface: 339.913	Positive charged surface: 242.148	Negative charged surface: 97.7648	Volume: 151.75
Hydrophobic surface: 168.383	Hydrophilic surface: 171.53

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.