MMsINC Database Search


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MMsINC code: MMs00053092

Type: Ionized
Formula: C₁₂H₉O₄-

SMILES:

o1c(ccc1C(=O)[O-])-c1cc(OC)ccc1

InChI:

InChI=1/C12H10O4/c1-15-9-4-2-3-8(7-9)10-5-6-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3705 kcal/mol

Physical Properties
Molecular Weight: 217.2 g/mol	logS: -3.81186	SlogP: 1.3187	Reactive groups: 0

Topological Properties
Globularity: 0.00629361	Sterimol/B1: 2.38619	Sterimol/B2: 2.3913	Sterimol/B3: 3.36084
Sterimol/B4: 5.97539	Sterimol/L: 13.6038

Surface and Volume Properties
Accessible surface: 423.237	Positive charged surface: 227.375	Negative charged surface: 195.863	Volume: 200.875
Hydrophobic surface: 315.135	Hydrophilic surface: 108.102

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00053091
APOLLO-ZINC02541776