MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02334473

Type: Ionized
Formula: C₁₂H₁₁O₄-

SMILES:

O(C)c1c2C=C(Cc2ccc1OC)C(=O)[O-]

InChI:

InChI=1/C12H12O4/c1-15-10-4-3-7-5-8(12(13)14)6-9(7)11(10)16-2/h3-4,6H,5H2,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7469 kcal/mol

Physical Properties
Molecular Weight: 219.216 g/mol	logS: -2.41477	SlogP: 0.39317	Reactive groups: 0

Topological Properties
Globularity: 0.0402216	Sterimol/B1: 2.24294	Sterimol/B2: 2.94861	Sterimol/B3: 3.95744
Sterimol/B4: 5.88795	Sterimol/L: 13.4146

Surface and Volume Properties
Accessible surface: 424.686	Positive charged surface: 289.165	Negative charged surface: 135.521	Volume: 205.625
Hydrophobic surface: 312.084	Hydrophilic surface: 112.602

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02334472
NCID-ZINC01706049