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MMsINC code: MMs02399655

Type: Neutral
Formula: C₁₁H₁₀O₄

SMILES:

O(C)c1ccc(cc1)\C=C/C(=O)C(O)=O

InChI:

InChI=1/C11H10O4/c1-15-9-5-2-8(3-6-9)4-7-10(12)11(13)14/h2-7H,1H3,(H,13,14)/b7-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6593 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -2.24183	SlogP: 1.3621	Reactive groups: 1

Topological Properties
Globularity: 0.0600085	Sterimol/B1: 2.75423	Sterimol/B2: 2.8737	Sterimol/B3: 2.94169
Sterimol/B4: 5.9375	Sterimol/L: 12.8444

Surface and Volume Properties
Accessible surface: 405.655	Positive charged surface: 250.925	Negative charged surface: 154.73	Volume: 188
Hydrophobic surface: 277.44	Hydrophilic surface: 128.215

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02399656
NCID-ZINC04743817