MMsINC Database Search


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

MMsINC code: MMs02128913

Type: Ionized
Formula: C₁₀H₉O₄-

SMILES:

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

InChI:

InChI=1/C10H10O4/c1-7(11)14-9(10(12)13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0879 kcal/mol

Physical Properties
Molecular Weight: 193.178 g/mol	logS: -2.03026	SlogP: 0.1362	Reactive groups: 0

Topological Properties
Globularity: 0.133769	Sterimol/B1: 2.3891	Sterimol/B2: 2.93449	Sterimol/B3: 4.76242
Sterimol/B4: 5.35744	Sterimol/L: 12.1349

Surface and Volume Properties
Accessible surface: 392.359	Positive charged surface: 188.285	Negative charged surface: 204.073	Volume: 179.25
Hydrophobic surface: 277.422	Hydrophilic surface: 114.937

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02128912
MAYBRIDGE-ZINC00081252