MMsINC Database Search


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MMsINC code: MMs00112550

Type: Ionized
Formula: C₁₃H₁₃N₂O₃-

SMILES:

O=C(n1c2c(nc1C)cccc2)CCCC(=O)[O-]

InChI:

InChI=1/C13H14N2O3/c1-9-14-10-5-2-3-6-11(10)15(9)12(16)7-4-8-13(17)18/h2-3,5-6H,4,7-8H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5259 kcal/mol

Physical Properties
Molecular Weight: 245.258 g/mol	logS: -2.30009	SlogP: 0.90512	Reactive groups: 0

Topological Properties
Globularity: 0.0221044	Sterimol/B1: 2.01697	Sterimol/B2: 2.38653	Sterimol/B3: 2.38848
Sterimol/B4: 8.55316	Sterimol/L: 14.2624

Surface and Volume Properties
Accessible surface: 463.372	Positive charged surface: 259.025	Negative charged surface: 204.346	Volume: 231.625
Hydrophobic surface: 314.581	Hydrophilic surface: 148.791

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00112549
ASINEX-ZINC00297377