MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00002832

Type: Ionized
Formula: C₁₄H₁₀NO₃-

SMILES:

O=C(c1ccccc1C(=O)[O-])c1ccccc1N

InChI:

InChI=1/C14H11NO3/c15-12-8-4-3-7-11(12)13(16)9-5-1-2-6-10(9)14(17)18/h1-8H,15H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5976 kcal/mol

Physical Properties
Molecular Weight: 240.238 g/mol	logS: -3.40842	SlogP: 0.8633	Reactive groups: 0

Topological Properties
Globularity: 0.154941	Sterimol/B1: 2.20785	Sterimol/B2: 3.24049	Sterimol/B3: 5.09161
Sterimol/B4: 5.41943	Sterimol/L: 12.5989

Surface and Volume Properties
Accessible surface: 427.785	Positive charged surface: 216.119	Negative charged surface: 211.667	Volume: 224.375
Hydrophobic surface: 289.215	Hydrophilic surface: 138.57

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00002831
ACROSORGANICS-ZINC00032314