MMsINC Database Search


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MMsINC code: MMs00045204

Type: Ionized
Formula: C₁₂H₈NO₃-

SMILES:

O(c1ccccc1)c1ncc(cc1)C(=O)[O-]

InChI:

InChI=1/C12H9NO3/c14-12(15)9-6-7-11(13-8-9)16-10-4-2-1-3-5-10/h1-8H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0682 kcal/mol

Physical Properties
Molecular Weight: 214.2 g/mol	logS: -2.45056	SlogP: 1.2374	Reactive groups: 0

Topological Properties
Globularity: 0.0695876	Sterimol/B1: 2.94124	Sterimol/B2: 3.02907	Sterimol/B3: 3.13427
Sterimol/B4: 4.72107	Sterimol/L: 13.8458

Surface and Volume Properties
Accessible surface: 415.244	Positive charged surface: 211.67	Negative charged surface: 203.574	Volume: 198.125
Hydrophobic surface: 310.322	Hydrophilic surface: 104.922

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

MMs00045203
APOLLO-ZINC00158917