MMsINC Database Search


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MMsINC code: MMs02253619

Type: Neutral
Formula: C₈H₁₄O₄

SMILES:

O1CCCC1C1OCC(O)CO1

InChI:

InChI=1/C8H14O4/c9-6-4-11-8(12-5-6)7-2-1-3-10-7/h6-9H,1-5H2/t6-,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7063 kcal/mol

Physical Properties
Molecular Weight: 174.196 g/mol	logS: -0.39787	SlogP: -0.1008	Reactive groups: 0

Topological Properties
Globularity: 0.178957	Sterimol/B1: 2.86957	Sterimol/B2: 3.05259	Sterimol/B3: 3.59686
Sterimol/B4: 3.81928	Sterimol/L: 10.8765

Surface and Volume Properties
Accessible surface: 361.797	Positive charged surface: 306.307	Negative charged surface: 55.49	Volume: 165.5
Hydrophobic surface: 294.239	Hydrophilic surface: 67.558

Pharmacophoric Properties
Hydrogen bond donors: 1	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.