MMsINC Database Search


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MMsINC code: MMs02408653

Type: Neutral
Formula: C₇H₁₄O₄

SMILES:

O1C(CO)C(O)CC1OCC

InChI:

InChI=1/C7H14O4/c1-2-10-7-3-5(9)6(4-8)11-7/h5-9H,2-4H2,1H3/t5-,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8965 kcal/mol

Physical Properties
Molecular Weight: 162.185 g/mol	logS: -0.02929	SlogP: -0.5089	Reactive groups: 0

Topological Properties
Globularity: 0.102836	Sterimol/B1: 2.73496	Sterimol/B2: 3.24102	Sterimol/B3: 4.05806
Sterimol/B4: 4.62014	Sterimol/L: 11.1243

Surface and Volume Properties
Accessible surface: 373.503	Positive charged surface: 299.691	Negative charged surface: 73.8122	Volume: 156.875
Hydrophobic surface: 243.236	Hydrophilic surface: 130.267

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.