MMsINC Database Search


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MMsINC code: MMs00201594

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

O(C)c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C11H9NO3/c1-15-10-6-8(11(13)14)7-4-2-3-5-9(7)12-10/h2-6H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7451 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -2.30446	SlogP: 1.9416	Reactive groups: 0

Topological Properties
Globularity: 0.011321	Sterimol/B1: 2.37088	Sterimol/B2: 2.37909	Sterimol/B3: 4.95917
Sterimol/B4: 6.00612	Sterimol/L: 11.6309

Surface and Volume Properties
Accessible surface: 391.17	Positive charged surface: 249.734	Negative charged surface: 135.9	Volume: 185.5
Hydrophobic surface: 273.403	Hydrophilic surface: 117.767

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00201595
ASINEX-ZINC00870610