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MMsINC code: MMs03854161

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2604 kcal/mol

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

Topological Properties
Globularity: 0.120985	Sterimol/B1: 2.83409	Sterimol/B2: 3.70374	Sterimol/B3: 3.96179
Sterimol/B4: 5.17747	Sterimol/L: 13.3365

Surface and Volume Properties
Accessible surface: 424.865	Positive charged surface: 259.107	Negative charged surface: 165.757	Volume: 206.75
Hydrophobic surface: 168.988	Hydrophilic surface: 255.877

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

MMs03854162
PUBCHEM-ZINC06760898