MMsINC Database Search


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MMsINC code: MMs00022086

Type: Neutral
Formula: C₁₁H₁₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.894 kcal/mol

Physical Properties
Molecular Weight: 224.212 g/mol	logS: -1.87348	SlogP: 1.094	Reactive groups: 1

Topological Properties
Globularity: 0.0506299	Sterimol/B1: 2.33849	Sterimol/B2: 2.88329	Sterimol/B3: 3.61825
Sterimol/B4: 6.82017	Sterimol/L: 11.3712

Surface and Volume Properties
Accessible surface: 435.742	Positive charged surface: 328.575	Negative charged surface: 107.166	Volume: 205.875
Hydrophobic surface: 307.405	Hydrophilic surface: 128.337

Pharmacophoric Properties
Hydrogen bond donors: 0	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.