MMsINC Database Search


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MMsINC code: MMs00408503

Type: Ionized
Formula: C₁₁H₁₁N₂O₃-

SMILES:

OCCn1c2c(nc1C(=O)[O-])cc(cc2)C

InChI:

InChI=1/C11H12N2O3/c1-7-2-3-9-8(6-7)12-10(11(15)16)13(9)4-5-14/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)=43.8678 kcal/mol

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

Topological Properties
Globularity: 0.0478528	Sterimol/B1: 2.45486	Sterimol/B2: 3.0517	Sterimol/B3: 3.72794
Sterimol/B4: 5.83031	Sterimol/L: 12.0082

Surface and Volume Properties
Accessible surface: 421.071	Positive charged surface: 231.234	Negative charged surface: 189.837	Volume: 200.25
Hydrophobic surface: 259.66	Hydrophilic surface: 161.411

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:

MMs00408502
ASINEX-ZINC04943937