MMsINC Database Search


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MMsINC code: MMs00067854

Type: Ionized
Formula: C₁₅H₁₀NO₃-

SMILES:

o1c(ccc1C)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C15H11NO3/c1-9-6-7-14(19-9)13-8-11(15(17)18)10-4-2-3-5-12(10)16-13/h2-8H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4418 kcal/mol

Physical Properties
Molecular Weight: 252.249 g/mol	logS: -4.47929	SlogP: 2.16672	Reactive groups: 0

Topological Properties
Globularity: 0.00775488	Sterimol/B1: 2.54095	Sterimol/B2: 2.55502	Sterimol/B3: 4.83904
Sterimol/B4: 5.13811	Sterimol/L: 14.6875

Surface and Volume Properties
Accessible surface: 472.704	Positive charged surface: 229.315	Negative charged surface: 238.104	Volume: 235
Hydrophobic surface: 367.275	Hydrophilic surface: 105.429

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:

MMs00067853
ASINEX-ZINC00064784