MMsINC Database Search


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MMsINC code: MMs02348154

Type: Neutral
Formula: C₈H₁₆O₄

SMILES:

OC1(CCC(O)(CC1)CO)CO

InChI:

InChI=1/C8H16O4/c9-5-7(11)1-2-8(12,6-10)4-3-7/h9-12H,1-6H2/t7-,8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1328 kcal/mol

Physical Properties
Molecular Weight: 176.212 g/mol	logS: 0.2637	SlogP: -0.9928	Reactive groups: 0

Topological Properties
Globularity: 0.174996	Sterimol/B1: 2.37478	Sterimol/B2: 3.17514	Sterimol/B3: 3.70687
Sterimol/B4: 4.87447	Sterimol/L: 11.5719

Surface and Volume Properties
Accessible surface: 360.314	Positive charged surface: 290.8	Negative charged surface: 69.5141	Volume: 165.875
Hydrophobic surface: 206.041	Hydrophilic surface: 154.273

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

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.