MMsINC Database Search


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MMsINC code: MMs02465253

Type: Ionized
Formula: C₁₁H₉O₄-

SMILES:

O=C(\C=C(\O)/CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C11H10O4/c12-9(7-11(14)15)6-10(13)8-4-2-1-3-5-8/h1-6,12H,7H2,(H,14,15)/p-1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9339 kcal/mol

Physical Properties
Molecular Weight: 205.189 g/mol	logS: -2.0079	SlogP: 0.4512	Reactive groups: 1

Topological Properties
Globularity: 0.0295007	Sterimol/B1: 2.71268	Sterimol/B2: 2.8019	Sterimol/B3: 3.48959
Sterimol/B4: 4.00969	Sterimol/L: 13.7955

Surface and Volume Properties
Accessible surface: 403.392	Positive charged surface: 184.912	Negative charged surface: 218.48	Volume: 186.375
Hydrophobic surface: 258.644	Hydrophilic surface: 144.748

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02465245
NCID-ZINC05479591