MMsINC Database Search


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MMsINC code: MMs03750838

Type: Neutral
Formula: C₈H₁₄O₅

SMILES:

O1C(C)C(OC(=O)C)C(O)CC1O

InChI:

InChI=1/C8H14O5/c1-4-8(13-5(2)9)6(10)3-7(11)12-4/h4,6-8,10-11H,3H2,1-2H3/t4-,6+,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5361 kcal/mol

Physical Properties
Molecular Weight: 190.195 g/mol	logS: -0.30218	SlogP: -0.5938	Reactive groups: 0

Topological Properties
Globularity: 0.266496	Sterimol/B1: 2.35258	Sterimol/B2: 3.4649	Sterimol/B3: 3.82809
Sterimol/B4: 5.6222	Sterimol/L: 10.4154

Surface and Volume Properties
Accessible surface: 374.449	Positive charged surface: 255.783	Negative charged surface: 118.666	Volume: 172.75
Hydrophobic surface: 216.798	Hydrophilic surface: 157.651

Pharmacophoric Properties
Hydrogen bond donors: 2	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.