MMsINC Database Search


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MMsINC code: MMs03266814

Type: Neutral
Formula: C₆H₁₂O₄

SMILES:

O1CCC(O)C(O)C1CO

InChI:

InChI=1/C6H12O4/c7-3-5-6(9)4(8)1-2-10-5/h4-9H,1-3H2/t4-,5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3227 kcal/mol

Physical Properties
Molecular Weight: 148.158 g/mol	logS: 0.52383	SlogP: -1.5106	Reactive groups: 0

Topological Properties
Globularity: 0.131774	Sterimol/B1: 2.57318	Sterimol/B2: 3.18175	Sterimol/B3: 3.47167
Sterimol/B4: 5.04948	Sterimol/L: 10.1197

Surface and Volume Properties
Accessible surface: 319.259	Positive charged surface: 255.654	Negative charged surface: 63.6045	Volume: 136.125
Hydrophobic surface: 175.452	Hydrophilic surface: 143.807

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.