MMsINC Database Search


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MMsINC code: MMs02188050

Type: Neutral
Formula: C₁₁H₁₂O₅

SMILES:

Oc1c(C(OCC)=O)c(cc(O)c1C=O)C

InChI:

InChI=1/C11H12O5/c1-3-16-11(15)9-6(2)4-8(13)7(5-12)10(9)14/h4-5,13-14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1007 kcal/mol

Physical Properties
Molecular Weight: 224.212 g/mol	logS: -1.84995	SlogP: 1.39542	Reactive groups: 1

Topological Properties
Globularity: 0.085295	Sterimol/B1: 2.1142	Sterimol/B2: 3.94261	Sterimol/B3: 4.70597
Sterimol/B4: 5.47346	Sterimol/L: 13.1123

Surface and Volume Properties
Accessible surface: 427.183	Positive charged surface: 280.797	Negative charged surface: 146.386	Volume: 203.5
Hydrophobic surface: 239.998	Hydrophilic surface: 187.185

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.