MMsINC Database Search


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MMsINC code: MMs02305830

Type: Ionized
Formula: C₁₄H₁₀NO₃-

SMILES:

O=C(c1ccccc1C(=O)[O-])c1cc(N)ccc1

InChI:

InChI=1/C14H11NO3/c15-10-5-3-4-9(8-10)13(16)11-6-1-2-7-12(11)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)=66.2216 kcal/mol

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

Topological Properties
Globularity: 0.124398	Sterimol/B1: 2.79127	Sterimol/B2: 3.16585	Sterimol/B3: 5.02578
Sterimol/B4: 5.41609	Sterimol/L: 13.4601

Surface and Volume Properties
Accessible surface: 438.53	Positive charged surface: 222.183	Negative charged surface: 216.347	Volume: 223.75
Hydrophobic surface: 278.598	Hydrophilic surface: 159.932

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:

MMs02305829
NCID-ZINC01669765