MMsINC Database Search


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MMsINC code: MMs00351648

Type: Ionized
Formula: C₁₄H₁₃NO₂

SMILES:

O=C([O-])C([n+]1cc(ccc1)-c1ccccc1)C

InChI:

InChI=1/C14H13NO2/c1-11(14(16)17)15-9-5-8-13(10-15)12-6-3-2-4-7-12/h2-11H,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.405 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.00624	SlogP: 1.0475	Reactive groups: 0

Topological Properties
Globularity: 0.0943325	Sterimol/B1: 2.26289	Sterimol/B2: 2.68619	Sterimol/B3: 5.21576
Sterimol/B4: 5.94341	Sterimol/L: 13.7923

Surface and Volume Properties
Accessible surface: 452.395	Positive charged surface: 251.616	Negative charged surface: 195.887	Volume: 228.875
Hydrophobic surface: 340.94	Hydrophilic surface: 111.455

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00351647
ASINEX-ZINC04552594