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MMsINC code: MMs02376557

Type: Neutral
Formula: C₁₃H₁₂NO₂+

SMILES:

OC(=O)c1ccc[n+](c1)Cc1ccccc1

InChI:

InChI=1/C13H11NO2/c15-13(16)12-7-4-8-14(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8128 kcal/mol

Physical Properties
Molecular Weight: 214.244 g/mol	logS: -1.73366	SlogP: 1.987	Reactive groups: 0

Topological Properties
Globularity: 0.12599	Sterimol/B1: 2.13935	Sterimol/B2: 3.45954	Sterimol/B3: 4.8552
Sterimol/B4: 5.30556	Sterimol/L: 12.5848

Surface and Volume Properties
Accessible surface: 428.3	Positive charged surface: 259.841	Negative charged surface: 168.459	Volume: 212.125
Hydrophobic surface: 300.377	Hydrophilic surface: 127.923

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

MMs02376558
NCID-ZINC01871889