MMsINC Database Search


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MMsINC code: MMs00287525

Type: Ionized
Formula: C₁₃H₈NO₂-

SMILES:

O=C([O-])c1[nH]c2c(c1)ccc1c2cccc1

InChI:

InChI=1/C13H9NO2/c15-13(16)11-7-9-6-5-8-3-1-2-4-10(8)12(9)14-11/h1-7,14H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1464 kcal/mol

Physical Properties
Molecular Weight: 210.212 g/mol	logS: -3.93543	SlogP: 1.6846	Reactive groups: 0

Topological Properties
Globularity: 8.54321e-09	Sterimol/B1: 2.09744	Sterimol/B2: 2.09745	Sterimol/B3: 3.60261
Sterimol/B4: 5.4242	Sterimol/L: 13.1159

Surface and Volume Properties
Accessible surface: 399.399	Positive charged surface: 169.074	Negative charged surface: 213.443	Volume: 195.5
Hydrophobic surface: 287.072	Hydrophilic surface: 112.327

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

MMs00287524
ASINEX-ZINC03163645