MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02452541

Type: Neutral
Formula: C₁₁H₁₄O₅

SMILES:

O1C(CO)C(O)C(O)C1Oc1ccccc1

InChI:

InChI=1/C11H14O5/c12-6-8-9(13)10(14)11(16-8)15-7-4-2-1-3-5-7/h1-5,8-14H,6H2/t8-,9+,10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9966 kcal/mol

Physical Properties
Molecular Weight: 226.228 g/mol	logS: -0.99985	SlogP: -0.4956	Reactive groups: 0

Topological Properties
Globularity: 0.128745	Sterimol/B1: 3.12084	Sterimol/B2: 3.47761	Sterimol/B3: 4.30499
Sterimol/B4: 5.30269	Sterimol/L: 12.06

Surface and Volume Properties
Accessible surface: 438.209	Positive charged surface: 296.442	Negative charged surface: 141.767	Volume: 206
Hydrophobic surface: 291.266	Hydrophilic surface: 146.943

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.