MMsINC Database Search


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MMsINC code: MMs02412248

Type: Neutral
Formula: C₇H₁₂O₄

SMILES:

O1C2COC(CC1OC)C2O

InChI:

InChI=1/C7H12O4/c1-9-6-2-4-7(8)5(11-6)3-10-4/h4-8H,2-3H2,1H3/t4-,5-,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9876 kcal/mol

Physical Properties
Molecular Weight: 160.169 g/mol	logS: -0.1961	SlogP: -0.4925	Reactive groups: 0

Topological Properties
Globularity: 0.213778	Sterimol/B1: 3.14381	Sterimol/B2: 3.23247	Sterimol/B3: 3.37241
Sterimol/B4: 4.29551	Sterimol/L: 9.73996

Surface and Volume Properties
Accessible surface: 318.305	Positive charged surface: 265.541	Negative charged surface: 52.7643	Volume: 142.25
Hydrophobic surface: 227.658	Hydrophilic surface: 90.647

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

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.