MMsINC Database Search


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MMsINC code: MMs02390708

Type: Neutral
Formula: C₁₁H₇NO₄

SMILES:

OC(=O)c1cc2c(nc1C(O)=O)cccc2

InChI:

InChI=1/C11H7NO4/c13-10(14)7-5-6-3-1-2-4-8(6)12-9(7)11(15)16/h1-5H,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2616 kcal/mol

Physical Properties
Molecular Weight: 217.18 g/mol	logS: -2.06514	SlogP: 1.6312	Reactive groups: 0

Topological Properties
Globularity: 0.0189102	Sterimol/B1: 2.60414	Sterimol/B2: 3.05755	Sterimol/B3: 3.80263
Sterimol/B4: 4.64501	Sterimol/L: 11.2904

Surface and Volume Properties
Accessible surface: 397	Positive charged surface: 206.596	Negative charged surface: 184.586	Volume: 185
Hydrophobic surface: 197.166	Hydrophilic surface: 199.834

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs02390709
NCID-ZINC04537814