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MMsINC code: MMs03090163

Type: Neutral
Formula: C₁₁H₁₂O₆

SMILES:

OC1C=CC=C(C(=O)CCC(O)=O)C1C(O)=O

InChI:

InChI=1/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4484 kcal/mol

Physical Properties
Molecular Weight: 240.211 g/mol	logS: -0.40142	SlogP: -0.0218	Reactive groups: 1

Topological Properties
Globularity: 0.152705	Sterimol/B1: 2.831	Sterimol/B2: 3.07409	Sterimol/B3: 4.72137
Sterimol/B4: 5.09203	Sterimol/L: 13.3687

Surface and Volume Properties
Accessible surface: 427.075	Positive charged surface: 262.097	Negative charged surface: 164.978	Volume: 206.375
Hydrophobic surface: 167.762	Hydrophilic surface: 259.313

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03090164
PUBCHEM-ZINC04096915