MMsINC Database Search


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MMsINC code: MMs00706949

Type: Neutral
Formula: C₁₁H₁₂O₅

SMILES:

Oc1ccc(cc1)C(OCC(OCC)=O)=O

InChI:

InChI=1/C11H12O5/c1-2-15-10(13)7-16-11(14)8-3-5-9(12)6-4-8/h3-6,12H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.506 kcal/mol

Physical Properties
Molecular Weight: 224.212 g/mol	logS: -2.14004	SlogP: 1.1121	Reactive groups: 1

Topological Properties
Globularity: 0.0110714	Sterimol/B1: 2.39504	Sterimol/B2: 2.43174	Sterimol/B3: 3.92804
Sterimol/B4: 4.14239	Sterimol/L: 16.29

Surface and Volume Properties
Accessible surface: 456.213	Positive charged surface: 287.829	Negative charged surface: 168.384	Volume: 205.375
Hydrophobic surface: 301.411	Hydrophilic surface: 154.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.