MMsINC Database Search


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MMsINC code: MMs00331563

Type: Ionized
Formula: C₁₁H₁₁N₂O₃-

SMILES:

OCCn1c2cc(ccc2nc1C(=O)[O-])C

InChI:

InChI=1/C11H12N2O3/c1-7-2-3-8-9(6-7)13(4-5-14)10(12-8)11(15)16/h2-3,6,14H,4-5H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9562 kcal/mol

Physical Properties
Molecular Weight: 219.22 g/mol	logS: -2.03164	SlogP: -0.03308	Reactive groups: 0

Topological Properties
Globularity: 0.0553532	Sterimol/B1: 2.71261	Sterimol/B2: 2.78286	Sterimol/B3: 3.14468
Sterimol/B4: 6.58627	Sterimol/L: 11.6953

Surface and Volume Properties
Accessible surface: 416.479	Positive charged surface: 230.818	Negative charged surface: 185.661	Volume: 201
Hydrophobic surface: 258.626	Hydrophilic surface: 157.853

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00331562
ASINEX-ZINC04386892