MMsINC Database Search


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MMsINC code: MMs02376558

Type: Ionized
Formula: C₁₃H₁₁NO₂

SMILES:

O=C([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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7626 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -1.99411	SlogP: 0.6523	Reactive groups: 0

Topological Properties
Globularity: 0.137328	Sterimol/B1: 2.26115	Sterimol/B2: 3.45777	Sterimol/B3: 4.52461
Sterimol/B4: 4.69232	Sterimol/L: 13.2914

Surface and Volume Properties
Accessible surface: 425.234	Positive charged surface: 235.508	Negative charged surface: 189.726	Volume: 210.75
Hydrophobic surface: 308.239	Hydrophilic surface: 116.995

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

search links for this molecule:

Parent related molecule:

MMs02376557
NCID-ZINC01871889