MMsINC Database Search


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MMsINC code: MMs03451748

Type: Ionized
Formula: C₁₃H₁₀NO₃-

SMILES:

Oc1ccccc1Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C13H11NO3/c15-12-8-4-3-7-11(12)14-10-6-2-1-5-9(10)13(16)17/h1-8,14-15H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7944 kcal/mol

Physical Properties
Molecular Weight: 228.227 g/mol	logS: -2.8731	SlogP: 1.4993	Reactive groups: 0

Topological Properties
Globularity: 0.0108274	Sterimol/B1: 2.097	Sterimol/B2: 2.66611	Sterimol/B3: 3.51337
Sterimol/B4: 5.88209	Sterimol/L: 13.07

Surface and Volume Properties
Accessible surface: 413.719	Positive charged surface: 201.559	Negative charged surface: 212.16	Volume: 211
Hydrophobic surface: 316.506	Hydrophilic surface: 97.213

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03451747
PUBCHEM-ZINC05933879