MMsINC Database Search


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MMsINC code: MMs02677102

Type: Neutral
Formula: C₇H₁₆O₄

SMILES:

O(C(OCC)C(O)CO)CC

InChI:

InChI=1/C7H16O4/c1-3-10-7(11-4-2)6(9)5-8/h6-9H,3-5H2,1-2H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7482 kcal/mol

Physical Properties
Molecular Weight: 164.201 g/mol	logS: -0.00589	SlogP: -0.2613	Reactive groups: 0

Topological Properties
Globularity: 0.140967	Sterimol/B1: 3.05675	Sterimol/B2: 3.15073	Sterimol/B3: 3.41321
Sterimol/B4: 6.55436	Sterimol/L: 10.6875

Surface and Volume Properties
Accessible surface: 387.443	Positive charged surface: 299.567	Negative charged surface: 87.8761	Volume: 166.75
Hydrophobic surface: 243.35	Hydrophilic surface: 144.093

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.