MMsINC Database Search


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MMsINC code: MMs02308320

Type: Neutral
Formula: C₆H₁₂O₃

SMILES:

O1C(CCC1CO)CO

InChI:

InChI=1/C6H12O3/c7-3-5-1-2-6(4-8)9-5/h5-8H,1-4H2/t5-,6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1334 kcal/mol

Physical Properties
Molecular Weight: 132.159 g/mol	logS: 0.11952	SlogP: -0.4814	Reactive groups: 0

Topological Properties
Globularity: 0.139628	Sterimol/B1: 2.37344	Sterimol/B2: 2.56193	Sterimol/B3: 3.43159
Sterimol/B4: 4.97459	Sterimol/L: 9.67656

Surface and Volume Properties
Accessible surface: 321.182	Positive charged surface: 258.158	Negative charged surface: 63.0244	Volume: 130.375
Hydrophobic surface: 207.43	Hydrophilic surface: 113.752

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.