MMsINC Database Search


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MMsINC code: MMs03415555

Type: Neutral
Formula: C₇H₁₄O₄

SMILES:

OC1C(O)C(O)CCC1CO

InChI:

InChI=1/C7H14O4/c8-3-4-1-2-5(9)7(11)6(4)10/h4-11H,1-3H2/t4-,5+,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5562 kcal/mol

Physical Properties
Molecular Weight: 162.185 g/mol	logS: 0.59091	SlogP: -1.5286	Reactive groups: 0

Topological Properties
Globularity: 0.128519	Sterimol/B1: 2.62801	Sterimol/B2: 2.67249	Sterimol/B3: 3.1154
Sterimol/B4: 5.78748	Sterimol/L: 10.4854

Surface and Volume Properties
Accessible surface: 337.875	Positive charged surface: 266.045	Negative charged surface: 71.83	Volume: 151.5
Hydrophobic surface: 162.064	Hydrophilic surface: 175.811

Pharmacophoric Properties
Hydrogen bond donors: 4	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.