MMsINC Database Search


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MMsINC code: MMs02672534

Type: Neutral
Formula: C₇H₁₄O₃

SMILES:

O1C(CC(OC1CO)C)C

InChI:

InChI=1/C7H14O3/c1-5-3-6(2)10-7(4-8)9-5/h5-8H,3-4H2,1-2H3/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2803 kcal/mol

Physical Properties
Molecular Weight: 146.186 g/mol	logS: -0.55904	SlogP: 0.5187	Reactive groups: 0

Topological Properties
Globularity: 0.227885	Sterimol/B1: 2.1303	Sterimol/B2: 2.58798	Sterimol/B3: 3.49747
Sterimol/B4: 6.66084	Sterimol/L: 9.48694

Surface and Volume Properties
Accessible surface: 344.16	Positive charged surface: 268.905	Negative charged surface: 75.2543	Volume: 147.75
Hydrophobic surface: 232.61	Hydrophilic surface: 111.55

Pharmacophoric Properties
Hydrogen bond donors: 1	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.