MMsINC Database Search


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MMsINC code: MMs02413848

Type: Neutral
Formula: C₈H₁₆O₄

SMILES:

OC1CC(CO)C(O)CC1CO

InChI:

InChI=1/C8H16O4/c9-3-5-1-7(11)6(4-10)2-8(5)12/h5-12H,1-4H2/t5-,6+,7+,8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0806 kcal/mol

Physical Properties
Molecular Weight: 176.212 g/mol	logS: 0.51458	SlogP: -1.281	Reactive groups: 0

Topological Properties
Globularity: 0.145911	Sterimol/B1: 2.479	Sterimol/B2: 3.03217	Sterimol/B3: 3.8037
Sterimol/B4: 4.98216	Sterimol/L: 11.8317

Surface and Volume Properties
Accessible surface: 359.398	Positive charged surface: 298.411	Negative charged surface: 60.9868	Volume: 171
Hydrophobic surface: 189.571	Hydrophilic surface: 169.827

Pharmacophoric Properties
Hydrogen bond donors: 4	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.