MMsINC Database Search


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MMsINC code: MMs02656737

Type: Ionized
Formula: C₁₃H₈NO₃-

SMILES:

O=C(c1ccccc1)c1nccc(c1)C(=O)[O-]

InChI:

InChI=1/C13H9NO3/c15-12(9-4-2-1-3-5-9)11-8-10(13(16)17)6-7-14-11/h1-8H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1847 kcal/mol

Physical Properties
Molecular Weight: 226.211 g/mol	logS: -2.58232	SlogP: 0.6761	Reactive groups: 0

Topological Properties
Globularity: 0.0384177	Sterimol/B1: 2.67923	Sterimol/B2: 2.97377	Sterimol/B3: 3.62751
Sterimol/B4: 4.62819	Sterimol/L: 14.2261

Surface and Volume Properties
Accessible surface: 423.798	Positive charged surface: 207.636	Negative charged surface: 216.162	Volume: 208.375
Hydrophobic surface: 291.652	Hydrophilic surface: 132.146

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02656736
PUBCHEM-ZINC00331417