MMsINC Database Search


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MMsINC code: MMs02215642

Type: Neutral
Formula: C₆H₁₂O₃

SMILES:

O1CCCC1(CO)CO

InChI:

InChI=1/C6H12O3/c7-4-6(5-8)2-1-3-9-6/h7-8H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3821 kcal/mol

Physical Properties
Molecular Weight: 132.159 g/mol	logS: 0.11952	SlogP: -0.4798	Reactive groups: 0

Topological Properties
Globularity: 0.294371	Sterimol/B1: 3.18003	Sterimol/B2: 3.22416	Sterimol/B3: 3.52846
Sterimol/B4: 3.99103	Sterimol/L: 8.81471

Surface and Volume Properties
Accessible surface: 307.114	Positive charged surface: 257.771	Negative charged surface: 49.3432	Volume: 130.875
Hydrophobic surface: 211.548	Hydrophilic surface: 95.566

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