MMsINC Database Search


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MMsINC code: MMs02341500

Type: Neutral
Formula: C₁₃H₁₂NO₂+

SMILES:

OC(=O)c1ccc[n+](C)c1-c1ccccc1

InChI:

InChI=1/C13H11NO2/c1-14-9-5-8-11(13(15)16)12(14)10-6-3-2-4-7-10/h2-9H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4593 kcal/mol

Physical Properties
Molecular Weight: 214.244 g/mol	logS: -2.36094	SlogP: 2.2355	Reactive groups: 0

Topological Properties
Globularity: 0.11184	Sterimol/B1: 2.16979	Sterimol/B2: 2.808	Sterimol/B3: 3.48588
Sterimol/B4: 8.11145	Sterimol/L: 12.0947

Surface and Volume Properties
Accessible surface: 407.635	Positive charged surface: 277.392	Negative charged surface: 130.243	Volume: 210.875
Hydrophobic surface: 293.398	Hydrophilic surface: 114.237

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

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Ions/Tautomers related molecules

MMs02341501
NCID-ZINC01715704