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MMsINC code: MMs02483582

Type: Neutral
Formula: C₁₁H₁₀O₅

SMILES:

Oc1ccc(cc1)/C(=C/C(O)=O)/CC(O)=O

InChI:

InChI=1/C11H10O5/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-5,12H,6H2,(H,13,14)(H,15,16)/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4839 kcal/mol

Physical Properties
Molecular Weight: 222.196 g/mol	logS: -1.3855	SlogP: 1.3349	Reactive groups: 0

Topological Properties
Globularity: 0.155983	Sterimol/B1: 2.28615	Sterimol/B2: 3.94823	Sterimol/B3: 4.95161
Sterimol/B4: 4.97731	Sterimol/L: 11.3284

Surface and Volume Properties
Accessible surface: 407.905	Positive charged surface: 250.551	Negative charged surface: 157.354	Volume: 192.625
Hydrophobic surface: 190.277	Hydrophilic surface: 217.628

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02483583
NCID-ZINC05662597