MMsINC Database Search


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MMsINC code: MMs01385759

Type: Ionized
Formula: C₁₁H₉O₄-

SMILES:

o1c2c(cccc2)c(COC)c1C(=O)[O-]

InChI:

InChI=1/C11H10O4/c1-14-6-8-7-4-2-3-5-9(7)15-10(8)11(12)13/h2-5H,6H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4573 kcal/mol

Physical Properties
Molecular Weight: 205.189 g/mol	logS: -3.32918	SlogP: 1.2091	Reactive groups: 0

Topological Properties
Globularity: 0.0208514	Sterimol/B1: 2.38143	Sterimol/B2: 2.383	Sterimol/B3: 2.76104
Sterimol/B4: 7.77922	Sterimol/L: 11.3115

Surface and Volume Properties
Accessible surface: 395.12	Positive charged surface: 227.399	Negative charged surface: 162.178	Volume: 189.75
Hydrophobic surface: 293.951	Hydrophilic surface: 101.169

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:

MMs01385758
ENAMINE-ZINC03345162