MMsINC Database Search


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MMsINC code: MMs03364777

Type: Neutral
Formula: C₁₂H₁₈O₅

SMILES:

O(CC(CO)(CO)CO)c1ccccc1OC

InChI:

InChI=1/C12H18O5/c1-16-10-4-2-3-5-11(10)17-9-12(6-13,7-14)8-15/h2-5,13-15H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9913 kcal/mol

Physical Properties
Molecular Weight: 242.271 g/mol	logS: -0.82891	SlogP: 0.0373	Reactive groups: 0

Topological Properties
Globularity: 0.146787	Sterimol/B1: 2.55468	Sterimol/B2: 4.55174	Sterimol/B3: 4.55629
Sterimol/B4: 7.41002	Sterimol/L: 13.108

Surface and Volume Properties
Accessible surface: 476.758	Positive charged surface: 376.359	Negative charged surface: 100.399	Volume: 233.125
Hydrophobic surface: 340.92	Hydrophilic surface: 135.838

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.