MMsINC Database Search


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

MMsINC code: MMs02318297

Type: Ionized
Formula: C₁₀H₉O₃-

SMILES:

OC(\C=C\c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-7,9,11H,(H,12,13)/p-1/b7-6+/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8822 kcal/mol

Physical Properties
Molecular Weight: 177.179 g/mol	logS: -1.91801	SlogP: -0.1894	Reactive groups: 0

Topological Properties
Globularity: 0.0514316	Sterimol/B1: 2.87894	Sterimol/B2: 3.04642	Sterimol/B3: 3.57975
Sterimol/B4: 4.03699	Sterimol/L: 12.565

Surface and Volume Properties
Accessible surface: 383.309	Positive charged surface: 189.241	Negative charged surface: 194.068	Volume: 169.125
Hydrophobic surface: 248.202	Hydrophilic surface: 135.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02318296
NCID-ZINC01685049