MMsINC Database Search


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MMsINC code: MMs02232106

Type: Ionized
Formula: C₁₃H₈NO₃-

SMILES:

O=C(c1ccccc1C(=O)[O-])c1ncccc1

InChI:

InChI=1/C13H9NO3/c15-12(11-7-3-4-8-14-11)9-5-1-2-6-10(9)13(16)17/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)=63.559 kcal/mol

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

Topological Properties
Globularity: 0.151026	Sterimol/B1: 3.03027	Sterimol/B2: 3.14466	Sterimol/B3: 4.70832
Sterimol/B4: 5.68994	Sterimol/L: 12.3467

Surface and Volume Properties
Accessible surface: 414.332	Positive charged surface: 206.249	Negative charged surface: 208.083	Volume: 209.75
Hydrophobic surface: 305.336	Hydrophilic surface: 108.996

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:

MMs02232105
NCID-ZINC01572316