MMsINC Database Search


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MMsINC code: MMs00004069

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(O)=O

InChI:

InChI=1/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.586 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -1.96086	SlogP: 1.8016	Reactive groups: 0

Topological Properties
Globularity: 0.0131701	Sterimol/B1: 1.969	Sterimol/B2: 2.37294	Sterimol/B3: 2.37948
Sterimol/B4: 7.54243	Sterimol/L: 13.8119

Surface and Volume Properties
Accessible surface: 432.687	Positive charged surface: 292.882	Negative charged surface: 139.805	Volume: 197.5
Hydrophobic surface: 311.016	Hydrophilic surface: 121.671

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

MMs00004070
ACROSORGANICS-ZINC00116202