MMsINC Database Search


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MMsINC code: MMs02840293

Type: Neutral
Formula: C₁₂H₁₆O₅

SMILES:

O(CC(O)CO)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C12H16O5/c1-2-16-12(15)9-3-5-11(6-4-9)17-8-10(14)7-13/h3-6,10,13-14H,2,7-8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0293 kcal/mol

Physical Properties
Molecular Weight: 240.255 g/mol	logS: -1.73912	SlogP: 0.5953	Reactive groups: 0

Topological Properties
Globularity: 0.0214569	Sterimol/B1: 2.03518	Sterimol/B2: 2.60213	Sterimol/B3: 3.138
Sterimol/B4: 6.43665	Sterimol/L: 16.9764

Surface and Volume Properties
Accessible surface: 492.641	Positive charged surface: 336.375	Negative charged surface: 156.265	Volume: 228.25
Hydrophobic surface: 326.974	Hydrophilic surface: 165.667

Pharmacophoric Properties
Hydrogen bond donors: 2	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.