MMsINC Database Search


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MMsINC code: MMs00137560

Type: Ionized
Formula: C₁₃H₁₂NO₃-

SMILES:

O(CC(=O)[O-])c1cc(nc2c1cc(cc2)C)C

InChI:

InChI=1/C13H13NO3/c1-8-3-4-11-10(5-8)12(6-9(2)14-11)17-7-13(15)16/h3-6H,7H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7926 kcal/mol

Physical Properties
Molecular Weight: 230.243 g/mol	logS: -3.0674	SlogP: 0.98034	Reactive groups: 0

Topological Properties
Globularity: 0.034994	Sterimol/B1: 2.94956	Sterimol/B2: 2.95835	Sterimol/B3: 5.05876
Sterimol/B4: 6.49025	Sterimol/L: 11.32

Surface and Volume Properties
Accessible surface: 456.265	Positive charged surface: 253.748	Negative charged surface: 196.643	Volume: 219.875
Hydrophobic surface: 340.153	Hydrophilic surface: 116.112

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:

MMs00137559
ASINEX-ZINC00506450